4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine

C14H21Cl2NS — CID 63537566

IUPAC4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Sc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl2NS/c1-5-11(17)13(14(2,3)4)18-12-8-9(15)6-7-10(12)16/h6-8,11,13H,5,17H2,1-4H3
InChIKeyJADJSKYIFOWACD-UHFFFAOYSA-N
MW306.30 g/mol
LogP5.24
Rot. Bonds4

About 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine

4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine (PubChem CID 63537566) has the molecular formula C14H21Cl2NS and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine
PubChem CID63537566
Molecular FormulaC14H21Cl2NS
Molecular Weight306.30 g/mol
Exact Mass305.08
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine
SMILESCCC(N)C(Sc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl2NS/c1-5-11(17)13(14(2,3)4)18-12-8-9(15)6-7-10(12)16/h6-8,11,13H,5,17H2,1-4H3
InChIKeyJADJSKYIFOWACD-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.30
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine (CID 63537566) is 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine is CCC(N)C(Sc1cc(Cl)ccc1Cl)C(C)(C)C.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine?
The InChIKey is JADJSKYIFOWACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NS/c1-5-11(17)13(14(2,3)4)18-12-8-9(15)6-7-10(12)16/h6-8,11,13H,5,17H2,1-4H3.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine?
4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine has a molecular weight of 306.30 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-5,5-dimethylhexan-3-amine is sourced from PubChem (CID 63537566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).