2-chloro-5-methyl-4-pentylsulfanylaniline

C12H18ClNS — CID 107747754

IUPAC2-chloro-5-methyl-4-pentylsulfanylaniline
SMILESCCCCCSc1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H18ClNS/c1-3-4-5-6-15-12-8-10(13)11(14)7-9(12)2/h7-8H,3-6,14H2,1-2H3
InChIKeyRASMDWPXVMPXOH-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.51
Rot. Bonds5

About 2-chloro-5-methyl-4-pentylsulfanylaniline

2-chloro-5-methyl-4-pentylsulfanylaniline (PubChem CID 107747754) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-pentylsulfanylaniline.

Molecular Properties

Compound Name2-chloro-5-methyl-4-pentylsulfanylaniline
PubChem CID107747754
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-chloro-5-methyl-4-pentylsulfanylaniline
SMILESCCCCCSc1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H18ClNS/c1-3-4-5-6-15-12-8-10(13)11(14)7-9(12)2/h7-8H,3-6,14H2,1-2H3
InChIKeyRASMDWPXVMPXOH-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
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

1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
2-chloro-4-pentylsulfanylaniline
CID 79149939
5-chloro-2-nonylsulfanylaniline
CID 43129563
(3-methyl-4-pentylsulfanylphenyl)methanamine
CID 107761403
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
4-butylsulfanyl-3-chloroaniline
CID 43305432
4-butoxy-2-chloro-5-methylaniline
CID 115555294
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
3-dodecylsulfanyl-2-methylaniline
CID 79128711
2-chloro-4,5-dimethylaniline
CID 53416768
2-chloro-4-N-hexan-2-yl-5-methylbenzene-1,4-diamine
CID 115554851

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-pentylsulfanylaniline?
The IUPAC name of 2-chloro-5-methyl-4-pentylsulfanylaniline (CID 107747754) is 2-chloro-5-methyl-4-pentylsulfanylaniline.
What is the SMILES notation for 2-chloro-5-methyl-4-pentylsulfanylaniline?
The canonical SMILES for 2-chloro-5-methyl-4-pentylsulfanylaniline is CCCCCSc1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-5-methyl-4-pentylsulfanylaniline?
The InChIKey is RASMDWPXVMPXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-4-5-6-15-12-8-10(13)11(14)7-9(12)2/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-pentylsulfanylaniline?
2-chloro-5-methyl-4-pentylsulfanylaniline has a molecular weight of 243.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-pentylsulfanylaniline is sourced from PubChem (CID 107747754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).