2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol

C17H18OS — CID 571021

IUPAC2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol
SMILESC=CC(SC)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-3-16(19-2)17(18,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3-13,16,18H,1H2,2H3
InChIKeyRBAPYEVFEPRPFD-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.84
Rot. Bonds5

About 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol

2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol (PubChem CID 571021) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol
PubChem CID571021
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol
SMILESC=CC(SC)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18OS/c1-3-16(19-2)17(18,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3-13,16,18H,1H2,2H3
InChIKeyRBAPYEVFEPRPFD-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol
CID 570020
2-[(1S,2R)-1-hydroxy-2-methyl-1-phenylbut-3-enyl]phenol
CID 11514371
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
2-hydroxy-3-methyl-2-phenylpent-4-enoic acid
CID 13026557
(2S)-3-methyl-1,1-diphenyl-2-sulfanylbut-3-en-1-ol
CID 166858466
(2S)-1,1-diphenyl-2-(1,2,4-triazol-1-yl)but-3-en-1-ol
CID 40521418
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
CID 13465706
(3R,4S)-4-(chloromethyl)-2-methyl-2-phenylhex-5-en-3-ol
CID 102467586
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
1-(4-aminophenyl)-2-methyl-1-phenylpropan-1-ol
CID 22890028

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol?
The IUPAC name of 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol (CID 571021) is 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol.
What is the SMILES notation for 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol?
The canonical SMILES for 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol is C=CC(SC)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol?
The InChIKey is RBAPYEVFEPRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-3-16(19-2)17(18,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h3-13,16,18H,1H2,2H3.
What are the key properties of 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol?
2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol has a molecular weight of 270.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,1-diphenylbut-3-en-1-ol is sourced from PubChem (CID 571021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).