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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Related Compounds

methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035058
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
3-(3-chlorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035195
1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66148061
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate
CID 117035075
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 2-[2-(3-chlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000399
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
methyl 1-ethylsulfanylcyclobutane-1-carboxylate
CID 117035078

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).