2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile

C13H14ClNS — CID 114790441

IUPAC2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNS/c14-12-3-1-11(2-4-12)9-16-10-13(5-6-13)7-8-15/h1-4H,5-7,9-10H2
InChIKeyOLALAETUFRDEEU-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.27
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 114790441) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID114790441
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNS/c14-12-3-1-11(2-4-12)9-16-10-13(5-6-13)7-8-15/h1-4H,5-7,9-10H2
InChIKeyOLALAETUFRDEEU-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile (CID 114790441) is 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is OLALAETUFRDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c14-12-3-1-11(2-4-12)9-16-10-13(5-6-13)7-8-15/h1-4H,5-7,9-10H2.
What are the key properties of 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 251.78 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 114790441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).