2-cyclopropylethyl 2-sulfanylbenzoate

C12H14O2S — CID 106207984

IUPAC2-cyclopropylethyl 2-sulfanylbenzoate
SMILESO=C(OCCC1CC1)c1ccccc1S
InChIInChI=1S/C12H14O2S/c13-12(14-8-7-9-5-6-9)10-3-1-2-4-11(10)15/h1-4,9,15H,5-8H2
InChIKeyNNSIEBAKMIOYHZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.93
Rot. Bonds4

About 2-cyclopropylethyl 2-sulfanylbenzoate

2-cyclopropylethyl 2-sulfanylbenzoate (PubChem CID 106207984) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-cyclopropylethyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 2-sulfanylbenzoate
PubChem CID106207984
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-cyclopropylethyl 2-sulfanylbenzoate
SMILESO=C(OCCC1CC1)c1ccccc1S
InChIInChI=1S/C12H14O2S/c13-12(14-8-7-9-5-6-9)10-3-1-2-4-11(10)15/h1-4,9,15H,5-8H2
InChIKeyNNSIEBAKMIOYHZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
phenacyl 2-sulfanylbenzoate
CID 135032600
2-cyclopropylethyl (2S)-2-amino-2-phenylacetate
CID 106202488
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
(2S)-2-amino-3-(2-sulfanylbenzoyl)oxypropanoic acid
CID 165348804
2-cyclobutylethyl 2-bromopyridine-3-carboxylate
CID 106206637
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
fluoro 2-sulfanylbenzoate
CID 143951805
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 2-sulfanylbenzoate?
The IUPAC name of 2-cyclopropylethyl 2-sulfanylbenzoate (CID 106207984) is 2-cyclopropylethyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-cyclopropylethyl 2-sulfanylbenzoate?
The canonical SMILES for 2-cyclopropylethyl 2-sulfanylbenzoate is O=C(OCCC1CC1)c1ccccc1S.
What is the InChIKey of 2-cyclopropylethyl 2-sulfanylbenzoate?
The InChIKey is NNSIEBAKMIOYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14-8-7-9-5-6-9)10-3-1-2-4-11(10)15/h1-4,9,15H,5-8H2.
What are the key properties of 2-cyclopropylethyl 2-sulfanylbenzoate?
2-cyclopropylethyl 2-sulfanylbenzoate has a molecular weight of 222.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 2-sulfanylbenzoate is sourced from PubChem (CID 106207984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).