4-chloro-2-(2-methylidenebutylsulfanyl)aniline

C11H14ClNS — CID 79528139

IUPAC4-chloro-2-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClNS/c1-3-8(2)7-14-11-6-9(12)4-5-10(11)13/h4-6H,2-3,7,13H2,1H3
InChIKeyZJOLNKTVOGPTRE-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.98
Rot. Bonds4

About 4-chloro-2-(2-methylidenebutylsulfanyl)aniline

4-chloro-2-(2-methylidenebutylsulfanyl)aniline (PubChem CID 79528139) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 4-chloro-2-(2-methylidenebutylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-methylidenebutylsulfanyl)aniline
PubChem CID79528139
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name4-chloro-2-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1cc(Cl)ccc1N
InChIInChI=1S/C11H14ClNS/c1-3-8(2)7-14-11-6-9(12)4-5-10(11)13/h4-6H,2-3,7,13H2,1H3
InChIKeyZJOLNKTVOGPTRE-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297
2-[(2-amino-5-chlorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79528098
5-methyl-2-(2-methylidenebutylsulfanyl)aniline
CID 66044046
2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
4-chloro-2-(2-methylpentylsulfanyl)aniline
CID 79528994
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79527791
3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132
2-[[2-(2-amino-5-chlorophenyl)sulfanylacetyl]-methylamino]-N-propylacetamide
CID 79525436

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylidenebutylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(2-methylidenebutylsulfanyl)aniline (CID 79528139) is 4-chloro-2-(2-methylidenebutylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-methylidenebutylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(2-methylidenebutylsulfanyl)aniline is C=C(CC)CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(2-methylidenebutylsulfanyl)aniline?
The InChIKey is ZJOLNKTVOGPTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-3-8(2)7-14-11-6-9(12)4-5-10(11)13/h4-6H,2-3,7,13H2,1H3.
What are the key properties of 4-chloro-2-(2-methylidenebutylsulfanyl)aniline?
4-chloro-2-(2-methylidenebutylsulfanyl)aniline has a molecular weight of 227.76 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylidenebutylsulfanyl)aniline is sourced from PubChem (CID 79528139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).