(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol

C17H17ClOS — CID 101257190

IUPAC(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(Sc1ccccc1)[C@@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClOS/c1-12(13(2)20-16-6-4-3-5-7-16)17(19)14-8-10-15(18)11-9-14/h3-12,17,19H,2H2,1H3/t12-,17+/m1/s1
InChIKeyQQBJCOGZKSYVEG-PXAZEXFGSA-N
MW304.84 g/mol
LogP5.32
Rot. Bonds5

About (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol

(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol (PubChem CID 101257190) has the molecular formula C17H17ClOS and a molecular weight of 304.84 g/mol. Its IUPAC name is (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol
PubChem CID101257190
Molecular FormulaC17H17ClOS
Molecular Weight304.84 g/mol
Exact Mass304.07
IUPAC Name(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol
SMILESC=C(Sc1ccccc1)[C@@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClOS/c1-12(13(2)20-16-6-4-3-5-7-16)17(19)14-8-10-15(18)11-9-14/h3-12,17,19H,2H2,1H3/t12-,17+/m1/s1
InChIKeyQQBJCOGZKSYVEG-PXAZEXFGSA-N
XLogP5.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-(4-chlorophenyl)-2-phenylsulfanylpropan-1-ol
CID 101161126
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605
(1S,2R)-1-cyclohexyl-2-methyl-3-phenylsulfanylbut-3-en-1-ol
CID 101265602
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901
(1R,2R)-1-(4-chlorophenyl)-2-methylbut-3-en-1-ol
CID 14870787
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(2-hydroxyphenyl)-2-methylpropan-1-one
CID 59052450
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol
CID 142008982
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanol
CID 146163389

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The IUPAC name of (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol (CID 101257190) is (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol.
What is the SMILES notation for (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The canonical SMILES for (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol is C=C(Sc1ccccc1)[C@@H](C)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
The InChIKey is QQBJCOGZKSYVEG-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H17ClOS/c1-12(13(2)20-16-6-4-3-5-7-16)17(19)14-8-10-15(18)11-9-14/h3-12,17,19H,2H2,1H3/t12-,17+/m1/s1.
What are the key properties of (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol?
(1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol has a molecular weight of 304.84 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(4-chlorophenyl)-2-methyl-3-phenylsulfanylbut-3-en-1-ol is sourced from PubChem (CID 101257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).