3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline

C10H13Cl2NOS — CID 106891356

IUPAC3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyRKXHKJSEWNQXKL-UHFFFAOYSA-N
MW266.19 g/mol
LogP3.70
Rot. Bonds5

About 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline

3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline (PubChem CID 106891356) has the molecular formula C10H13Cl2NOS and a molecular weight of 266.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
PubChem CID106891356
Molecular FormulaC10H13Cl2NOS
Molecular Weight266.19 g/mol
Exact Mass265.01
IUPAC Name3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
SMILESCOCCCSc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyRKXHKJSEWNQXKL-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.70
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-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
5-amino-2-butylsulfanyl-3-chlorobenzamide
CID 107198550
2,6-dichloro-1-N,1-N-bis(2-methoxyethyl)benzene-1,4-diamine
CID 106890000
2-chloro-4-(3-methoxypropylsulfanyl)benzonitrile
CID 63857733
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
4-chloro-6-(3-methoxypropylsulfanyl)-1,3,5-triazin-2-amine
CID 80889976
4-chloro-6-(3-methoxypropylsulfanyl)-2-methylpyrimidine
CID 63856300
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
3-chloro-5-(2-methoxyethoxy)-4-methylaniline;hydrochloride
CID 156721931

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline?
The IUPAC name of 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline (CID 106891356) is 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline?
The canonical SMILES for 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline is COCCCSc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline?
The InChIKey is RKXHKJSEWNQXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NOS/c1-14-3-2-4-15-10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3.
What are the key properties of 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline?
3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline has a molecular weight of 266.19 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline is sourced from PubChem (CID 106891356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).