5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine

C13H20ClNS — CID 170888708

IUPAC5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine
SMILESCCC(N)CC(C)(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-4-11(15)9-13(2,3)16-12-7-5-10(14)6-8-12/h5-8,11H,4,9,15H2,1-3H3
InChIKeySMBXUKYVGZWWIT-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.34
Rot. Bonds5

About 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine

5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine (PubChem CID 170888708) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine
PubChem CID170888708
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine
SMILESCCC(N)CC(C)(C)Sc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-4-11(15)9-13(2,3)16-12-7-5-10(14)6-8-12/h5-8,11H,4,9,15H2,1-3H3
InChIKeySMBXUKYVGZWWIT-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine (CID 170888708) is 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine is CCC(N)CC(C)(C)Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine?
The InChIKey is SMBXUKYVGZWWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-4-11(15)9-13(2,3)16-12-7-5-10(14)6-8-12/h5-8,11H,4,9,15H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine?
5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine has a molecular weight of 257.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-5-methylhexan-3-amine is sourced from PubChem (CID 170888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).