cyclopentylmethyl 2-chloro-5-sulfanylbenzoate

C13H15ClO2S — CID 107018905

IUPACcyclopentylmethyl 2-chloro-5-sulfanylbenzoate
SMILESO=C(OCC1CCCC1)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClO2S/c14-12-6-5-10(17)7-11(12)13(15)16-8-9-3-1-2-4-9/h5-7,9,17H,1-4,8H2
InChIKeyVFEVSSJNBXSBIC-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.98
Rot. Bonds3

About cyclopentylmethyl 2-chloro-5-sulfanylbenzoate

cyclopentylmethyl 2-chloro-5-sulfanylbenzoate (PubChem CID 107018905) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is cyclopentylmethyl 2-chloro-5-sulfanylbenzoate.

Molecular Properties

Compound Namecyclopentylmethyl 2-chloro-5-sulfanylbenzoate
PubChem CID107018905
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Namecyclopentylmethyl 2-chloro-5-sulfanylbenzoate
SMILESO=C(OCC1CCCC1)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClO2S/c14-12-6-5-10(17)7-11(12)13(15)16-8-9-3-1-2-4-9/h5-7,9,17H,1-4,8H2
InChIKeyVFEVSSJNBXSBIC-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.98
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

cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
cyclopentylmethyl 4-amino-2-hydroxybenzoate
CID 66323288
2-chloro-N,N-bis(cyclopropylmethyl)-5-sulfanylbenzamide
CID 107030501
cyclopentylmethyl 2-amino-6-chlorobenzoate
CID 63660959
2-propoxyethyl 2-chloro-5-sulfanylbenzoate
CID 107018766
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
cyclohexylmethyl 2,6-dichloropyridine-4-carboxylate
CID 60716775
cyclohexylmethyl 2-(4-sulfanylphenyl)acetate
CID 107018726

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 2-chloro-5-sulfanylbenzoate?
The IUPAC name of cyclopentylmethyl 2-chloro-5-sulfanylbenzoate (CID 107018905) is cyclopentylmethyl 2-chloro-5-sulfanylbenzoate.
What is the SMILES notation for cyclopentylmethyl 2-chloro-5-sulfanylbenzoate?
The canonical SMILES for cyclopentylmethyl 2-chloro-5-sulfanylbenzoate is O=C(OCC1CCCC1)c1cc(S)ccc1Cl.
What is the InChIKey of cyclopentylmethyl 2-chloro-5-sulfanylbenzoate?
The InChIKey is VFEVSSJNBXSBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c14-12-6-5-10(17)7-11(12)13(15)16-8-9-3-1-2-4-9/h5-7,9,17H,1-4,8H2.
What are the key properties of cyclopentylmethyl 2-chloro-5-sulfanylbenzoate?
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate has a molecular weight of 270.78 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 2-chloro-5-sulfanylbenzoate is sourced from PubChem (CID 107018905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).