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

C12H18ClNS — CID 107748650

IUPAC3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1c(N)cccc1Cl
InChIInChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-11(13)5-4-6-12(10)14/h4-6,8-9H,7,14H2,1-3H3
InChIKeySPBLSQWEDVDYPT-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.20
Rot. Bonds4

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

3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline (PubChem CID 107748650) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
PubChem CID107748650
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCC(C)C(C)SCc1c(N)cccc1Cl
InChIInChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-11(13)5-4-6-12(10)14/h4-6,8-9H,7,14H2,1-3H3
InChIKeySPBLSQWEDVDYPT-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-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794
2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748659
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
2-butyl-3-chloroaniline
CID 14012386
3-chloro-2-(fluoromethyl)aniline
CID 70612781
2-[(2,6-dichlorophenyl)methylsulfanyl]propan-1-ol
CID 115659330
3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
CID 63745299
3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
CID 63746464
3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657683
2-[(2-amino-6-chlorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 55242063
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
CID 63747178
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline (CID 107748650) is 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline is CC(C)C(C)SCc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The InChIKey is SPBLSQWEDVDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-8(2)9(3)15-7-10-11(13)5-4-6-12(10)14/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline?
3-chloro-2-(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 3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107748650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).