2-cyclobutylethyl 4-sulfanylbenzoate

C13H16O2S — CID 106208001

IUPAC2-cyclobutylethyl 4-sulfanylbenzoate
SMILESO=C(OCCC1CCC1)c1ccc(S)cc1
InChIInChI=1S/C13H16O2S/c14-13(11-4-6-12(16)7-5-11)15-9-8-10-2-1-3-10/h4-7,10,16H,1-3,8-9H2
InChIKeyBBQRHXGLWGNFON-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.32
Rot. Bonds4

About 2-cyclobutylethyl 4-sulfanylbenzoate

2-cyclobutylethyl 4-sulfanylbenzoate (PubChem CID 106208001) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-cyclobutylethyl 4-sulfanylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 4-sulfanylbenzoate
PubChem CID106208001
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-cyclobutylethyl 4-sulfanylbenzoate
SMILESO=C(OCCC1CCC1)c1ccc(S)cc1
InChIInChI=1S/C13H16O2S/c14-13(11-4-6-12(16)7-5-11)15-9-8-10-2-1-3-10/h4-7,10,16H,1-3,8-9H2
InChIKeyBBQRHXGLWGNFON-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.32
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-cyclohexylethyl 4-aminobenzoate
CID 114192361
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 106202952
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
2-(3-aminocycloheptyl)ethyl benzoate
CID 123815530
2-cyclobutylethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 106203130
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
N-(cyclopentylmethyl)-4-sulfanylbenzamide
CID 107022611
2-(1,1-dioxothian-4-yl)ethyl 4-(trifluoromethyl)benzoate
CID 163728235

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 4-sulfanylbenzoate?
The IUPAC name of 2-cyclobutylethyl 4-sulfanylbenzoate (CID 106208001) is 2-cyclobutylethyl 4-sulfanylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 4-sulfanylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 4-sulfanylbenzoate is O=C(OCCC1CCC1)c1ccc(S)cc1.
What is the InChIKey of 2-cyclobutylethyl 4-sulfanylbenzoate?
The InChIKey is BBQRHXGLWGNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-13(11-4-6-12(16)7-5-11)15-9-8-10-2-1-3-10/h4-7,10,16H,1-3,8-9H2.
What are the key properties of 2-cyclobutylethyl 4-sulfanylbenzoate?
2-cyclobutylethyl 4-sulfanylbenzoate has a molecular weight of 236.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 4-sulfanylbenzoate is sourced from PubChem (CID 106208001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).