prop-2-enyl 2-pentylsulfanylbenzoate

C15H20O2S — CID 70399381

IUPACprop-2-enyl 2-pentylsulfanylbenzoate
SMILESC=CCOC(=O)c1ccccc1SCCCCC
InChIInChI=1S/C15H20O2S/c1-3-5-8-12-18-14-10-7-6-9-13(14)15(16)17-11-4-2/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3
InChIKeyHJVUJBMODSNQBI-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.31
Rot. Bonds8

About prop-2-enyl 2-pentylsulfanylbenzoate

prop-2-enyl 2-pentylsulfanylbenzoate (PubChem CID 70399381) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is prop-2-enyl 2-pentylsulfanylbenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-pentylsulfanylbenzoate
PubChem CID70399381
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameprop-2-enyl 2-pentylsulfanylbenzoate
SMILESC=CCOC(=O)c1ccccc1SCCCCC
InChIInChI=1S/C15H20O2S/c1-3-5-8-12-18-14-10-7-6-9-13(14)15(16)17-11-4-2/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3
InChIKeyHJVUJBMODSNQBI-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
3-hexylsulfanylbenzene-1,2-dicarboxamide
CID 70597719
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
CID 174812366

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-pentylsulfanylbenzoate?
The IUPAC name of prop-2-enyl 2-pentylsulfanylbenzoate (CID 70399381) is prop-2-enyl 2-pentylsulfanylbenzoate.
What is the SMILES notation for prop-2-enyl 2-pentylsulfanylbenzoate?
The canonical SMILES for prop-2-enyl 2-pentylsulfanylbenzoate is C=CCOC(=O)c1ccccc1SCCCCC.
What is the InChIKey of prop-2-enyl 2-pentylsulfanylbenzoate?
The InChIKey is HJVUJBMODSNQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-5-8-12-18-14-10-7-6-9-13(14)15(16)17-11-4-2/h4,6-7,9-10H,2-3,5,8,11-12H2,1H3.
What are the key properties of prop-2-enyl 2-pentylsulfanylbenzoate?
prop-2-enyl 2-pentylsulfanylbenzoate has a molecular weight of 264.39 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-pentylsulfanylbenzoate is sourced from PubChem (CID 70399381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).