2-(2,5-dichlorophenyl)sulfanylbutan-1-amine

C10H13Cl2NS — CID 54592693

IUPAC2-(2,5-dichlorophenyl)sulfanylbutan-1-amine
SMILESCCC(CN)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H13Cl2NS/c1-2-8(6-13)14-10-5-7(11)3-4-9(10)12/h3-5,8H,2,6,13H2,1H3
InChIKeyIHAUJYFNOFHEBN-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.82
Rot. Bonds4

About 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine

2-(2,5-dichlorophenyl)sulfanylbutan-1-amine (PubChem CID 54592693) has the molecular formula C10H13Cl2NS and a molecular weight of 250.19 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanylbutan-1-amine
PubChem CID54592693
Molecular FormulaC10H13Cl2NS
Molecular Weight250.19 g/mol
Exact Mass249.01
IUPAC Name2-(2,5-dichlorophenyl)sulfanylbutan-1-amine
SMILESCCC(CN)Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H13Cl2NS/c1-2-8(6-13)14-10-5-7(11)3-4-9(10)12/h3-5,8H,2,6,13H2,1H3
InChIKeyIHAUJYFNOFHEBN-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine (CID 54592693) is 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine is CCC(CN)Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine?
The InChIKey is IHAUJYFNOFHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NS/c1-2-8(6-13)14-10-5-7(11)3-4-9(10)12/h3-5,8H,2,6,13H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine?
2-(2,5-dichlorophenyl)sulfanylbutan-1-amine has a molecular weight of 250.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 54592693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).