3-chloro-4-(4-methylpentylsulfanyl)aniline

C12H18ClNS — CID 83159114

IUPAC3-chloro-4-(4-methylpentylsulfanyl)aniline
SMILESCC(C)CCCSc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNS/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyIRZWCTCBFZHQJV-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-4-(4-methylpentylsulfanyl)aniline

3-chloro-4-(4-methylpentylsulfanyl)aniline (PubChem CID 83159114) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpentylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-methylpentylsulfanyl)aniline
PubChem CID83159114
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name3-chloro-4-(4-methylpentylsulfanyl)aniline
SMILESCC(C)CCCSc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNS/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyIRZWCTCBFZHQJV-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfanyl-3-chloroaniline
CID 43305432
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylpentylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-(4-methylpentylsulfanyl)aniline (CID 83159114) is 3-chloro-4-(4-methylpentylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-(4-methylpentylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-(4-methylpentylsulfanyl)aniline is CC(C)CCCSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-methylpentylsulfanyl)aniline?
The InChIKey is IRZWCTCBFZHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9(2)4-3-7-15-12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3.
What are the key properties of 3-chloro-4-(4-methylpentylsulfanyl)aniline?
3-chloro-4-(4-methylpentylsulfanyl)aniline has a molecular weight of 243.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpentylsulfanyl)aniline is sourced from PubChem (CID 83159114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).