1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile

C12H12ClNS — CID 66149861

IUPAC1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNS/c1-9-6-12(7-9,8-14)15-11-4-2-10(13)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyGFZWUNQGRJIFJG-UHFFFAOYSA-N
MW237.75 g/mol
LogP4.12
Rot. Bonds2

About 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile

1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile (PubChem CID 66149861) has the molecular formula C12H12ClNS and a molecular weight of 237.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile
PubChem CID66149861
Molecular FormulaC12H12ClNS
Molecular Weight237.75 g/mol
Exact Mass237.04
IUPAC Name1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNS/c1-9-6-12(7-9,8-14)15-11-4-2-10(13)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyGFZWUNQGRJIFJG-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile (CID 66149861) is 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile is CC1CC(C#N)(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile?
The InChIKey is GFZWUNQGRJIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c1-9-6-12(7-9,8-14)15-11-4-2-10(13)3-5-11/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile?
1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile has a molecular weight of 237.75 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66149861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).