2-hept-2-enylsulfanylphenol

C13H18OS — CID 54274427

IUPAC2-hept-2-enylsulfanylphenol
SMILESCCCCC=CCSc1ccccc1O
InChIInChI=1S/C13H18OS/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h5-10,14H,2-4,11H2,1H3
InChIKeyRMKGWAGQESRYHV-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.23
Rot. Bonds6

About 2-hept-2-enylsulfanylphenol

2-hept-2-enylsulfanylphenol (PubChem CID 54274427) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-hept-2-enylsulfanylphenol.

Molecular Properties

Compound Name2-hept-2-enylsulfanylphenol
PubChem CID54274427
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2-hept-2-enylsulfanylphenol
SMILESCCCCC=CCSc1ccccc1O
InChIInChI=1S/C13H18OS/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h5-10,14H,2-4,11H2,1H3
InChIKeyRMKGWAGQESRYHV-UHFFFAOYSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tetracosylsulfanylphenol
CID 139712021
octadec-2-enylsulfanylbenzene
CID 54280562
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
2-octa-1,3-dienylphenol
CID 54092888
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
(Z,2R)-2-phenyloct-3-en-1-ol
CID 11106477
N-[3-(2-hydroxyphenyl)sulfanylpropyl]acetamide
CID 71981298
2-hex-2-enoxyphenol
CID 57375343
(E)-1-methylsulfanylhept-2-ene
CID 13215828
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
2-(4-aminobutylsulfanyl)phenol
CID 84667847
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855

Frequently Asked Questions

What is the IUPAC name of 2-hept-2-enylsulfanylphenol?
The IUPAC name of 2-hept-2-enylsulfanylphenol (CID 54274427) is 2-hept-2-enylsulfanylphenol.
What is the SMILES notation for 2-hept-2-enylsulfanylphenol?
The canonical SMILES for 2-hept-2-enylsulfanylphenol is CCCCC=CCSc1ccccc1O.
What is the InChIKey of 2-hept-2-enylsulfanylphenol?
The InChIKey is RMKGWAGQESRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h5-10,14H,2-4,11H2,1H3.
What are the key properties of 2-hept-2-enylsulfanylphenol?
2-hept-2-enylsulfanylphenol has a molecular weight of 222.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-2-enylsulfanylphenol is sourced from PubChem (CID 54274427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).