3-chloro-4-(cyclopentylsulfanylmethyl)aniline

C12H16ClNS — CID 63115208

IUPAC3-chloro-4-(cyclopentylsulfanylmethyl)aniline
SMILESNc1ccc(CSC2CCCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c13-12-7-10(14)6-5-9(12)8-15-11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyOJCQRHUZHXLNEW-UHFFFAOYSA-N
MW241.79 g/mol
LogP4.10
Rot. Bonds3

About 3-chloro-4-(cyclopentylsulfanylmethyl)aniline

3-chloro-4-(cyclopentylsulfanylmethyl)aniline (PubChem CID 63115208) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 3-chloro-4-(cyclopentylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(cyclopentylsulfanylmethyl)aniline
PubChem CID63115208
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name3-chloro-4-(cyclopentylsulfanylmethyl)aniline
SMILESNc1ccc(CSC2CCCC2)c(Cl)c1
InChIInChI=1S/C12H16ClNS/c13-12-7-10(14)6-5-9(12)8-15-11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyOJCQRHUZHXLNEW-UHFFFAOYSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopentylsulfanylmethyl)aniline?
The IUPAC name of 3-chloro-4-(cyclopentylsulfanylmethyl)aniline (CID 63115208) is 3-chloro-4-(cyclopentylsulfanylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(cyclopentylsulfanylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(cyclopentylsulfanylmethyl)aniline is Nc1ccc(CSC2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclopentylsulfanylmethyl)aniline?
The InChIKey is OJCQRHUZHXLNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-12-7-10(14)6-5-9(12)8-15-11-3-1-2-4-11/h5-7,11H,1-4,8,14H2.
What are the key properties of 3-chloro-4-(cyclopentylsulfanylmethyl)aniline?
3-chloro-4-(cyclopentylsulfanylmethyl)aniline has a molecular weight of 241.79 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclopentylsulfanylmethyl)aniline is sourced from PubChem (CID 63115208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).