3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline

C11H16ClNS2 — CID 115875560

IUPAC3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
SMILESCCSCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNS2/c1-2-14-6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyNCXMEOTVBHMXJT-UHFFFAOYSA-N
MW261.84 g/mol
LogP4.16
Rot. Bonds6

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

3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline (PubChem CID 115875560) has the molecular formula C11H16ClNS2 and a molecular weight of 261.84 g/mol. Its IUPAC name is 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
PubChem CID115875560
Molecular FormulaC11H16ClNS2
Molecular Weight261.84 g/mol
Exact Mass261.04
IUPAC Name3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
SMILESCCSCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNS2/c1-2-14-6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyNCXMEOTVBHMXJT-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-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
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
3-(4-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 62324063
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
1-(4-amino-2-chlorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60884003
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
CID 54961461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline (CID 115875560) is 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline is CCSCCCSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline?
The InChIKey is NCXMEOTVBHMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS2/c1-2-14-6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline?
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline has a molecular weight of 261.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline is sourced from PubChem (CID 115875560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).