1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

C17H22ClNS — CID 66142972

IUPAC1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNS/c1-3-9-16(10-4-2)11-17(12-16,13-19)20-15-7-5-14(18)6-8-15/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKVQOAYOWMSKIFN-UHFFFAOYSA-N
MW307.89 g/mol
LogP6.07
Rot. Bonds6

About 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile

1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (PubChem CID 66142972) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
PubChem CID66142972
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile
SMILESCCCC1(CCC)CC(C#N)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNS/c1-3-9-16(10-4-2)11-17(12-16,13-19)20-15-7-5-14(18)6-8-15/h5-8H,3-4,9-12H2,1-2H3
InChIKeyKVQOAYOWMSKIFN-UHFFFAOYSA-N
XLogP6.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 56.07
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-3,3-dipropylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile (CID 66142972) is 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is CCCC1(CCC)CC(C#N)(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
The InChIKey is KVQOAYOWMSKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-3-9-16(10-4-2)11-17(12-16,13-19)20-15-7-5-14(18)6-8-15/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile?
1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile has a molecular weight of 307.89 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3,3-dipropylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66142972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).