4-chloro-3-(propylsulfanylmethyl)aniline

C10H14ClNS — CID 43350236

IUPAC4-chloro-3-(propylsulfanylmethyl)aniline
SMILESCCCSCc1cc(N)ccc1Cl
InChIInChI=1S/C10H14ClNS/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7,12H2,1H3
InChIKeyGOMOTQBSTNOBDI-UHFFFAOYSA-N
MW215.75 g/mol
LogP3.57
Rot. Bonds4

About 4-chloro-3-(propylsulfanylmethyl)aniline

4-chloro-3-(propylsulfanylmethyl)aniline (PubChem CID 43350236) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 4-chloro-3-(propylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(propylsulfanylmethyl)aniline
PubChem CID43350236
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name4-chloro-3-(propylsulfanylmethyl)aniline
SMILESCCCSCc1cc(N)ccc1Cl
InChIInChI=1S/C10H14ClNS/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7,12H2,1H3
InChIKeyGOMOTQBSTNOBDI-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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-chloro-3-[(dipropylamino)methyl]aniline
CID 43169077
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
CID 112815536
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
4-chloro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]aniline
CID 43350210
4-chloro-3-(pentan-2-yloxymethyl)aniline
CID 102980604
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922285
4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
CID 62996962
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
4-butylsulfanyl-3-chloroaniline
CID 43305432
4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(propylsulfanylmethyl)aniline?
The IUPAC name of 4-chloro-3-(propylsulfanylmethyl)aniline (CID 43350236) is 4-chloro-3-(propylsulfanylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-(propylsulfanylmethyl)aniline?
The canonical SMILES for 4-chloro-3-(propylsulfanylmethyl)aniline is CCCSCc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(propylsulfanylmethyl)aniline?
The InChIKey is GOMOTQBSTNOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7,12H2,1H3.
What are the key properties of 4-chloro-3-(propylsulfanylmethyl)aniline?
4-chloro-3-(propylsulfanylmethyl)aniline has a molecular weight of 215.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(propylsulfanylmethyl)aniline is sourced from PubChem (CID 43350236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).