1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol

C21H26OS — CID 102400415

IUPAC1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol
SMILESCCCC(O)CCCSc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H26OS/c1-2-7-20(22)10-6-17-23-21-15-13-19(14-16-21)12-11-18-8-4-3-5-9-18/h3-5,8-9,11-16,20,22H,2,6-7,10,17H2,1H3/b12-11+
InChIKeyWEVIZUFIASMMGA-VAWYXSNFSA-N
MW326.51 g/mol
LogP5.89
Rot. Bonds9

About 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol

1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol (PubChem CID 102400415) has the molecular formula C21H26OS and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol.

Molecular Properties

Compound Name1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol
PubChem CID102400415
Molecular FormulaC21H26OS
Molecular Weight326.51 g/mol
Exact Mass326.17
IUPAC Name1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol
SMILESCCCC(O)CCCSc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H26OS/c1-2-7-20(22)10-6-17-23-21-15-13-19(14-16-21)12-11-18-8-4-3-5-9-18/h3-5,8-9,11-16,20,22H,2,6-7,10,17H2,1H3/b12-11+
InChIKeyWEVIZUFIASMMGA-VAWYXSNFSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4R)-4-hydroxyheptyl]sulfanylphenyl]propanenitrile
CID 70386965
1-(2-bromoethylsulfanyl)-4-[(E)-2-phenylethenyl]benzene
CID 102400410
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene
CID 101168442
1-phenylsulfanylundecan-2-ol
CID 65142065
2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
4-bromohexylsulfanylbenzene
CID 79228576
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
2-methyl-5-phenylsulfanylpentanal
CID 79224004
N-ethyl-2-(2-phenylsulfanylethyl)pentan-1-amine
CID 79228872
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
nickel;octylsulfanylbenzene
CID 157277722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol?
The IUPAC name of 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol (CID 102400415) is 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol.
What is the SMILES notation for 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol?
The canonical SMILES for 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol is CCCC(O)CCCSc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol?
The InChIKey is WEVIZUFIASMMGA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26OS/c1-2-7-20(22)10-6-17-23-21-15-13-19(14-16-21)12-11-18-8-4-3-5-9-18/h3-5,8-9,11-16,20,22H,2,6-7,10,17H2,1H3/b12-11+.
What are the key properties of 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol?
1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol has a molecular weight of 326.51 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol is sourced from PubChem (CID 102400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).