3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine

C13H19Cl2NS — CID 90753911

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine
SMILESCCCC(CCN)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-2-3-10(6-7-16)9-17-13-8-11(14)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3
InChIKeyGQDBANFBAGOJOM-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.85
Rot. Bonds7

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine

3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine (PubChem CID 90753911) has the molecular formula C13H19Cl2NS and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine
PubChem CID90753911
Molecular FormulaC13H19Cl2NS
Molecular Weight292.27 g/mol
Exact Mass291.06
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine
SMILESCCCC(CCN)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NS/c1-2-3-10(6-7-16)9-17-13-8-11(14)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3
InChIKeyGQDBANFBAGOJOM-UHFFFAOYSA-N
XLogP4.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine (CID 90753911) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine is CCCC(CCN)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine?
The InChIKey is GQDBANFBAGOJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NS/c1-2-3-10(6-7-16)9-17-13-8-11(14)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3.
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine?
3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine has a molecular weight of 292.27 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]hexan-1-amine is sourced from PubChem (CID 90753911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).