(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol

C32H34OS3 — CID 10029957

IUPAC(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol
SMILESC[C@@H](O)[C@@H](Sc1ccccc1)[C@H](C)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C32H34OS3/c1-25(31(26(2)33)34-28-17-9-4-10-18-28)32(35-29-19-11-5-12-20-29,36-30-21-13-6-14-22-30)24-23-27-15-7-3-8-16-27/h3-22,25-26,31,33H,23-24H2,1-2H3/t25-,26+,31-/m0/s1
InChIKeyVDBJJMACEWKDCA-HEHLMWRFSA-N
MW530.82 g/mol
LogP9.08
Rot. Bonds12

About (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol

(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol (PubChem CID 10029957) has the molecular formula C32H34OS3 and a molecular weight of 530.82 g/mol. Its IUPAC name is (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol
PubChem CID10029957
Molecular FormulaC32H34OS3
Molecular Weight530.82 g/mol
Exact Mass530.18
IUPAC Name(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol
SMILESC[C@@H](O)[C@@H](Sc1ccccc1)[C@H](C)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C32H34OS3/c1-25(31(26(2)33)34-28-17-9-4-10-18-28)32(35-29-19-11-5-12-20-29,36-30-21-13-6-14-22-30)24-23-27-15-7-3-8-16-27/h3-22,25-26,31,33H,23-24H2,1-2H3/t25-,26+,31-/m0/s1
InChIKeyVDBJJMACEWKDCA-HEHLMWRFSA-N
XLogP9.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 153517201
(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol
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(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
CID 10319407
(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
1-Phenyl-3,3-bis(phenylsulfanyl)propan-1-ol
CID 11291133
1-(4-Methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
CID 12696523
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S)-5-phenyl-1-phenylsulfanylpentan-2-ol
CID 13439565
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 15257351
1-Phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
CID 15270964
(2-Benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
CID 86034056

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol?
The IUPAC name of (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol (CID 10029957) is (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol.
What is the SMILES notation for (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol?
The canonical SMILES for (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol is C[C@@H](O)[C@@H](Sc1ccccc1)[C@H](C)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol?
The InChIKey is VDBJJMACEWKDCA-HEHLMWRFSA-N. The full InChI is InChI=1S/C32H34OS3/c1-25(31(26(2)33)34-28-17-9-4-10-18-28)32(35-29-19-11-5-12-20-29,36-30-21-13-6-14-22-30)24-23-27-15-7-3-8-16-27/h3-22,25-26,31,33H,23-24H2,1-2H3/t25-,26+,31-/m0/s1.
What are the key properties of (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol?
(2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol has a molecular weight of 530.82 g/mol, XLogP of 9.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-methyl-7-phenyl-3,5,5-tris(phenylsulfanyl)heptan-2-ol is sourced from PubChem (CID 10029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).