5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine

C12H17Cl2NS — CID 64620648

IUPAC5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
SMILESCNC(C)CCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-9(15-2)4-3-7-16-12-8-10(13)5-6-11(12)14/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyCEGSGQYADQVTTO-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.47
Rot. Bonds6

About 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine

5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine (PubChem CID 64620648) has the molecular formula C12H17Cl2NS and a molecular weight of 278.25 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
PubChem CID64620648
Molecular FormulaC12H17Cl2NS
Molecular Weight278.25 g/mol
Exact Mass277.05
IUPAC Name5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
SMILESCNC(C)CCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NS/c1-9(15-2)4-3-7-16-12-8-10(13)5-6-11(12)14/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyCEGSGQYADQVTTO-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 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 ≤ 54.47
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-chlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64622059
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
3-(2,5-dichlorophenyl)sulfanyl-N-ethylpropan-1-amine
CID 61386021
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
3-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64805325
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine?
The IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine (CID 64620648) is 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine.
What is the SMILES notation for 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine?
The canonical SMILES for 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine is CNC(C)CCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine?
The InChIKey is CEGSGQYADQVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NS/c1-9(15-2)4-3-7-16-12-8-10(13)5-6-11(12)14/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine?
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine has a molecular weight of 278.25 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine is sourced from PubChem (CID 64620648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).