(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene

C31H41F5O3S2 — CID 58666066

IUPAC(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C31H41F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36/h10-15,21,27H,4-9,16-20,22H2,1-3H3/t27-,29-/m1/s1
InChIKeyOZPIPHLTCPPXFM-XRKRLSELSA-N
MW620.79 g/mol
LogP9.53
Rot. Bonds17

About (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene

(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene (PubChem CID 58666066) has the molecular formula C31H41F5O3S2 and a molecular weight of 620.79 g/mol. Its IUPAC name is (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene
PubChem CID58666066
Molecular FormulaC31H41F5O3S2
Molecular Weight620.79 g/mol
Exact Mass620.24
IUPAC Name(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C31H41F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36/h10-15,21,27H,4-9,16-20,22H2,1-3H3/t27-,29-/m1/s1
InChIKeyOZPIPHLTCPPXFM-XRKRLSELSA-N
XLogP9.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 11599722
CID 11599722
Hnn7HX2xal
CID 11200929
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623285
10-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 11422261
ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
CID 12043769
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
CID 12043770
dimethyl 2-{8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]octyl}-2-(4,4,5,5,5-pentafluoropentyl)malonate
CID 12043775
1-Methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 14404548
1-Ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
CID 14580828
Methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
CID 18544011
Methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate
CID 18544012
ethyl 10-[(3RS,4RS)-3-ethyl-7-methoxy-3-(4-methoxyphenyl)thiochroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)decanoate
CID 18546256

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene?
The IUPAC name of (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene (CID 58666066) is (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene.
What is the SMILES notation for (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene?
The canonical SMILES for (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene is COc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCOCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene?
The InChIKey is OZPIPHLTCPPXFM-XRKRLSELSA-N. The full InChI is InChI=1S/C31H41F5O3S2/c1-29(23-10-12-24(37-2)13-11-23)22-41-28-21-25(38-3)14-15-26(28)27(29)9-7-18-39-17-5-4-6-19-40-20-8-16-30(32,33)31(34,35)36/h10-15,21,27H,4-9,16-20,22H2,1-3H3/t27-,29-/m1/s1.
What are the key properties of (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene?
(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene has a molecular weight of 620.79 g/mol, XLogP of 9.53, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]propyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 58666066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).