(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol

C17H18OS — CID 166858466

IUPAC(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol
SMILESC=C(C)[C@H](S)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-13(2)16(19)17(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,1H2,2H3/t16-/m0/s1
InChIKeyMJSOUIPDFOJKDI-INIZCTEOSA-N
MW270.40 g/mol
LogP3.80
Rot. Bonds4

About (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol

(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol (PubChem CID 166858466) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol
PubChem CID166858466
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol
SMILESC=C(C)[C@H](S)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-13(2)16(19)17(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,1H2,2H3/t16-/m0/s1
InChIKeyMJSOUIPDFOJKDI-INIZCTEOSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-4-phenylpent-1-en-3-ol
CID 115817266
2-methyl-3-phenylpent-1-en-3-ol
CID 79189457
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
2-methyl-3-phenylhex-1-en-3-ol
CID 79189564
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
3,3,4-trimethyl-2-phenylpent-4-en-2-ol
CID 101413424
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol
CID 571021
(2S)-2-(1-hydroxyethenoxy)-1,1,2-triphenylethanol
CID 14061039
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
1-(4-aminophenyl)-2-methyl-1-phenylpropan-1-ol
CID 22890028
dichloro(phenyl)methanol
CID 25493

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol?
The IUPAC name of (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol (CID 166858466) is (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol.
What is the SMILES notation for (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol?
The canonical SMILES for (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol is C=C(C)[C@H](S)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol?
The InChIKey is MJSOUIPDFOJKDI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18OS/c1-13(2)16(19)17(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,1H2,2H3/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol?
(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol has a molecular weight of 270.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol is sourced from PubChem (CID 166858466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).