4-butylsulfanyl-3-chloroaniline

C10H14ClNS — CID 43305432

IUPAC4-butylsulfanyl-3-chloroaniline
SMILESCCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C10H14ClNS/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7H,2-3,6,12H2,1H3
InChIKeySPMRWTIKGWDLLT-UHFFFAOYSA-N
MW215.75 g/mol
LogP3.81
Rot. Bonds4

About 4-butylsulfanyl-3-chloroaniline

4-butylsulfanyl-3-chloroaniline (PubChem CID 43305432) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 4-butylsulfanyl-3-chloroaniline.

Molecular Properties

Compound Name4-butylsulfanyl-3-chloroaniline
PubChem CID43305432
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name4-butylsulfanyl-3-chloroaniline
SMILESCCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C10H14ClNS/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7H,2-3,6,12H2,1H3
InChIKeySPMRWTIKGWDLLT-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 53.81
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

3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
3-fluoro-4-pentylsulfanylaniline
CID 43303727
3-(4-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 62324063
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-3-chloroaniline?
The IUPAC name of 4-butylsulfanyl-3-chloroaniline (CID 43305432) is 4-butylsulfanyl-3-chloroaniline.
What is the SMILES notation for 4-butylsulfanyl-3-chloroaniline?
The canonical SMILES for 4-butylsulfanyl-3-chloroaniline is CCCCSc1ccc(N)cc1Cl.
What is the InChIKey of 4-butylsulfanyl-3-chloroaniline?
The InChIKey is SPMRWTIKGWDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS/c1-2-3-6-13-10-5-4-8(12)7-9(10)11/h4-5,7H,2-3,6,12H2,1H3.
What are the key properties of 4-butylsulfanyl-3-chloroaniline?
4-butylsulfanyl-3-chloroaniline has a molecular weight of 215.75 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 4-butylsulfanyl-3-chloroaniline is sourced from PubChem (CID 43305432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).