2-chloro-5-(2-methylpropylsulfanylmethyl)aniline

C11H16ClNS — CID 43350037

IUPAC2-chloro-5-(2-methylpropylsulfanylmethyl)aniline
SMILESCC(C)CSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-8(2)6-14-7-9-3-4-10(12)11(13)5-9/h3-5,8H,6-7,13H2,1-2H3
InChIKeyBAKHKHIREQLGGC-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.81
Rot. Bonds4

About 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline

2-chloro-5-(2-methylpropylsulfanylmethyl)aniline (PubChem CID 43350037) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(2-methylpropylsulfanylmethyl)aniline
PubChem CID43350037
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name2-chloro-5-(2-methylpropylsulfanylmethyl)aniline
SMILESCC(C)CSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-8(2)6-14-7-9-3-4-10(12)11(13)5-9/h3-5,8H,6-7,13H2,1-2H3
InChIKeyBAKHKHIREQLGGC-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.81
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 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline (CID 43350037) is 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline is CC(C)CSCc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline?
The InChIKey is BAKHKHIREQLGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-8(2)6-14-7-9-3-4-10(12)11(13)5-9/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline?
2-chloro-5-(2-methylpropylsulfanylmethyl)aniline has a molecular weight of 229.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methylpropylsulfanylmethyl)aniline is sourced from PubChem (CID 43350037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).