6-(2,5-dichlorophenyl)sulfanylhexan-3-amine

C12H17Cl2NS — CID 106808220

IUPAC6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-2-10(15)4-3-7-16-12-8-9(13)5-6-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3
InChIKeyCKMHHXHCRSXGLL-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.60
Rot. Bonds6

About 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine

6-(2,5-dichlorophenyl)sulfanylhexan-3-amine (PubChem CID 106808220) has the molecular formula C12H17Cl2NS and a molecular weight of 278.25 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
PubChem CID106808220
Molecular FormulaC12H17Cl2NS
Molecular Weight278.25 g/mol
Exact Mass277.05
IUPAC Name6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-2-10(15)4-3-7-16-12-8-9(13)5-6-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3
InChIKeyCKMHHXHCRSXGLL-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
CID 112630214
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
N'-[2-(2,5-dichlorophenyl)sulfanylethyl]-N'-methylethane-1,2-diamine
CID 62685895
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine?
The IUPAC name of 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine (CID 106808220) is 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine.
What is the SMILES notation for 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine?
The canonical SMILES for 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine is CCC(N)CCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine?
The InChIKey is CKMHHXHCRSXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NS/c1-2-10(15)4-3-7-16-12-8-9(13)5-6-11(12)14/h5-6,8,10H,2-4,7,15H2,1H3.
What are the key properties of 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine?
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine has a molecular weight of 278.25 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)sulfanylhexan-3-amine is sourced from PubChem (CID 106808220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).