(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol

C13H16OS — CID 11572083

IUPAC(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol
SMILESC/C=C/C=C/[C@@H](O)CSc1ccccc1
InChIInChI=1S/C13H16OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h2-10,12,14H,11H2,1H3/b3-2+,8-5+/t12-/m1/s1
InChIKeyMBWLAEWKOIMMKF-QPCWHRKWSA-N
MW220.34 g/mol
LogP3.27
Rot. Bonds5

About (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol

(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol (PubChem CID 11572083) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol
PubChem CID11572083
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol
SMILESC/C=C/C=C/[C@@H](O)CSc1ccccc1
InChIInChI=1S/C13H16OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h2-10,12,14H,11H2,1H3/b3-2+,8-5+/t12-/m1/s1
InChIKeyMBWLAEWKOIMMKF-QPCWHRKWSA-N
XLogP3.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 69685
1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
2-(4-Fluoro-phenylsulfanyl)-ethanol
CID 2759148
2-(Phenylsulfanyl)cyclohexanol
CID 278135
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
5-Phenylsulfanylpentan-1-ol
CID 346015

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol?
The IUPAC name of (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol (CID 11572083) is (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol?
The canonical SMILES for (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol is C/C=C/C=C/[C@@H](O)CSc1ccccc1.
What is the InChIKey of (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol?
The InChIKey is MBWLAEWKOIMMKF-QPCWHRKWSA-N. The full InChI is InChI=1S/C13H16OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h2-10,12,14H,11H2,1H3/b3-2+,8-5+/t12-/m1/s1.
What are the key properties of (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol?
(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol has a molecular weight of 220.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol is sourced from PubChem (CID 11572083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).