2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline

C12H18ClNS — CID 107748811

IUPAC2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9H,7,14H2,1-3H3
InChIKeyVUMSOUBTSQWLIV-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.20
Rot. Bonds4

About 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline

2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline (PubChem CID 107748811) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
PubChem CID107748811
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9H,7,14H2,1-3H3
InChIKeyVUMSOUBTSQWLIV-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(methylsulfanylmethyl)aniline
CID 54594216
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
CID 107880581
2-chloro-5-(methoxymethyl)aniline
CID 43349916
1-(3-amino-4-chlorophenyl)propane-2-sulfonamide
CID 91050582
2-chloro-5-[[ethyl(propan-2-yl)amino]methyl]aniline
CID 43265322
2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
CID 79327385
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
5-[[butan-2-yl(ethyl)amino]methyl]-2-chloroaniline
CID 43274087
2-[(3-amino-4-chlorophenyl)methyl]-2,3,4,4-tetramethylpentanoic acid
CID 67216041
2-chloro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]aniline
CID 55001079

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline (CID 107748811) is 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline is CC(C)C(C)SCc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The InChIKey is VUMSOUBTSQWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-4-5-11(13)12(14)6-10/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline?
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline has a molecular weight of 243.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107748811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).