1-pentylsulfanyl-2-prop-2-enylbenzene

C14H20S — CID 91658124

IUPAC1-pentylsulfanyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1SCCCCC
InChIInChI=1S/C14H20S/c1-3-5-8-12-15-14-11-7-6-10-13(14)9-4-2/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
InChIKeySJKYIBCFCUTHSB-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.70
Rot. Bonds7

About 1-pentylsulfanyl-2-prop-2-enylbenzene

1-pentylsulfanyl-2-prop-2-enylbenzene (PubChem CID 91658124) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-pentylsulfanyl-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-pentylsulfanyl-2-prop-2-enylbenzene
PubChem CID91658124
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name1-pentylsulfanyl-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1SCCCCC
InChIInChI=1S/C14H20S/c1-3-5-8-12-15-14-11-7-6-10-13(14)9-4-2/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
InChIKeySJKYIBCFCUTHSB-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-(2-methylpropylsulfanyl)-2-prop-2-enylbenzene
CID 91655457
1-butyl-2-prop-2-enylbenzene
CID 18786435
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1-prop-2-enyl-2-propylbenzene
CID 12585186
prop-2-enyl 2-pentylsulfanylbenzoate
CID 70399381
N-[(2-butylsulfanylphenyl)methyl]propan-2-amine
CID 63809951
1,2-bis(prop-2-enyl)benzene;formic acid
CID 174684610
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanyl-2-prop-2-enylbenzene?
The IUPAC name of 1-pentylsulfanyl-2-prop-2-enylbenzene (CID 91658124) is 1-pentylsulfanyl-2-prop-2-enylbenzene.
What is the SMILES notation for 1-pentylsulfanyl-2-prop-2-enylbenzene?
The canonical SMILES for 1-pentylsulfanyl-2-prop-2-enylbenzene is C=CCc1ccccc1SCCCCC.
What is the InChIKey of 1-pentylsulfanyl-2-prop-2-enylbenzene?
The InChIKey is SJKYIBCFCUTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-3-5-8-12-15-14-11-7-6-10-13(14)9-4-2/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3.
What are the key properties of 1-pentylsulfanyl-2-prop-2-enylbenzene?
1-pentylsulfanyl-2-prop-2-enylbenzene has a molecular weight of 220.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanyl-2-prop-2-enylbenzene is sourced from PubChem (CID 91658124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).