methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate

C12H13ClO2S — CID 117035077

IUPACmethyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2cccc(Cl)c2)CCC1
InChIInChI=1S/C12H13ClO2S/c1-15-11(14)12(6-3-7-12)16-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3
InChIKeyBGWGNAOJIYXIMB-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.53
Rot. Bonds3

About methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate

methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate (PubChem CID 117035077) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
PubChem CID117035077
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Namemethyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2cccc(Cl)c2)CCC1
InChIInChI=1S/C12H13ClO2S/c1-15-11(14)12(6-3-7-12)16-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3
InChIKeyBGWGNAOJIYXIMB-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate (CID 117035077) is methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate is COC(=O)C1(Sc2cccc(Cl)c2)CCC1.
What is the InChIKey of methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is BGWGNAOJIYXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-15-11(14)12(6-3-7-12)16-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 256.75 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 117035077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).