(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol

C17H18OS2 — CID 11162461

IUPAC(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
SMILESCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18OS2/c1-17(2,18)16(20-15-11-7-4-8-12-15)13-19-14-9-5-3-6-10-14/h3-13,18H,1-2H3/b16-13-
InChIKeyGPCDKGJGEAVPRC-SSZFMOIBSA-N
MW302.46 g/mol
LogP5.18
Rot. Bonds5

About (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol

(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol (PubChem CID 11162461) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol.

Molecular Properties

Compound Name(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
PubChem CID11162461
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
SMILESCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H18OS2/c1-17(2,18)16(20-15-11-7-4-8-12-15)13-19-14-9-5-3-6-10-14/h3-13,18H,1-2H3/b16-13-
InChIKeyGPCDKGJGEAVPRC-SSZFMOIBSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
1,4-Bis(phenylthio)-2-butene
CID 5373859
Benzene, 1,1'-[butylidenebis(thio)]bis-
CID 10989463
4-Phenylsulfanylbutylsulfanylbenzene
CID 220179
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
Bis(beta-phenyl-mercaptoethyl) sulfide
CID 314365
1-(4-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60880310
1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514696
1,1,1,3,3,3-hexafluoro-2-[(R)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514697
Phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
CID 135013381
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol?
The IUPAC name of (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol (CID 11162461) is (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol.
What is the SMILES notation for (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol?
The canonical SMILES for (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol is CC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol?
The InChIKey is GPCDKGJGEAVPRC-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H18OS2/c1-17(2,18)16(20-15-11-7-4-8-12-15)13-19-14-9-5-3-6-10-14/h3-13,18H,1-2H3/b16-13-.
What are the key properties of (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol?
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol has a molecular weight of 302.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol is sourced from PubChem (CID 11162461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).