(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid

C54H67F5O4S2 — CID 91461848

IUPAC(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
SMILESC=CC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C33H43F5O4S.C21H24S/c1-31(24-14-16-25(39)17-15-24)22-43-29-21-26(40)18-19-27(29)28(31)13-8-6-4-2-3-5-7-11-23(30(41)42)12-9-10-20-32(34,35)33(36,37)38;1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h14-19,21,23,28,39-40H,2-13,20,22H2,1H3,(H,41,42);5,7-13,19H,1,6,14H2,2-4H3/t23?,28-,31-;19-,21-/m11/s1
InChIKeyNHBWCTYAKQEJIZ-MTLRBXEPSA-N
MW939.25 g/mol
LogP16.24
Rot. Bonds20

About (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid

(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid (PubChem CID 91461848) has the molecular formula C54H67F5O4S2 and a molecular weight of 939.25 g/mol. Its IUPAC name is (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid.

Molecular Properties

Compound Name(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
PubChem CID91461848
Molecular FormulaC54H67F5O4S2
Molecular Weight939.25 g/mol
Exact Mass938.44
IUPAC Name(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
SMILESC=CC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C33H43F5O4S.C21H24S/c1-31(24-14-16-25(39)17-15-24)22-43-29-21-26(40)18-19-27(29)28(31)13-8-6-4-2-3-5-7-11-23(30(41)42)12-9-10-20-32(34,35)33(36,37)38;1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h14-19,21,23,28,39-40H,2-13,20,22H2,1H3,(H,41,42);5,7-13,19H,1,6,14H2,2-4H3/t23?,28-,31-;19-,21-/m11/s1
InChIKeyNHBWCTYAKQEJIZ-MTLRBXEPSA-N
XLogP16.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.25
LogP ≤ 516.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 9851697
10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
CID 11262497
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 12043777
Methyl 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl)decanoate
CID 44414081
9-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl]nonanoic acid
CID 44414346
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 44414505
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)decanoic acid
CID 44414602
11-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 44414605
12-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
CID 44414607
CID 44414504
CID 44414504
CID 44414603
CID 44414603
CID 44414604
CID 44414604

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?
The IUPAC name of (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid (CID 91461848) is (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid.
What is the SMILES notation for (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?
The canonical SMILES for (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid is C=CC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(CCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?
The InChIKey is NHBWCTYAKQEJIZ-MTLRBXEPSA-N. The full InChI is InChI=1S/C33H43F5O4S.C21H24S/c1-31(24-14-16-25(39)17-15-24)22-43-29-21-26(40)18-19-27(29)28(31)13-8-6-4-2-3-5-7-11-23(30(41)42)12-9-10-20-32(34,35)33(36,37)38;1-5-6-19-18-12-9-16(3)13-20(18)22-14-21(19,4)17-10-7-15(2)8-11-17/h14-19,21,23,28,39-40H,2-13,20,22H2,1H3,(H,41,42);5,7-13,19H,1,6,14H2,2-4H3/t23?,28-,31-;19-,21-/m11/s1.
What are the key properties of (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid?
(3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid has a molecular weight of 939.25 g/mol, XLogP of 16.24, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene;11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid is sourced from PubChem (CID 91461848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).