4-chloro-2-(3-methoxypropylsulfanyl)aniline

C10H14ClNOS — CID 79527904

IUPAC4-chloro-2-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1cc(Cl)ccc1N
InChIInChI=1S/C10H14ClNOS/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNSWQDHARDHNQQM-UHFFFAOYSA-N
MW231.75 g/mol
LogP3.05
Rot. Bonds5

About 4-chloro-2-(3-methoxypropylsulfanyl)aniline

4-chloro-2-(3-methoxypropylsulfanyl)aniline (PubChem CID 79527904) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3-methoxypropylsulfanyl)aniline
PubChem CID79527904
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name4-chloro-2-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1cc(Cl)ccc1N
InChIInChI=1S/C10H14ClNOS/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyNSWQDHARDHNQQM-UHFFFAOYSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 53.05
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

2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
CID 107704002
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
5-chloro-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 114863739
4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxypropylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(3-methoxypropylsulfanyl)aniline (CID 79527904) is 4-chloro-2-(3-methoxypropylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(3-methoxypropylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(3-methoxypropylsulfanyl)aniline is COCCCSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(3-methoxypropylsulfanyl)aniline?
The InChIKey is NSWQDHARDHNQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 4-chloro-2-(3-methoxypropylsulfanyl)aniline?
4-chloro-2-(3-methoxypropylsulfanyl)aniline has a molecular weight of 231.75 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxypropylsulfanyl)aniline is sourced from PubChem (CID 79527904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).