3-methyl-1-phenylsulfanylhexan-3-amine

C13H21NS — CID 79223944

IUPAC3-methyl-1-phenylsulfanylhexan-3-amine
SMILESCCCC(C)(N)CCSc1ccccc1
InChIInChI=1S/C13H21NS/c1-3-9-13(2,14)10-11-15-12-7-5-4-6-8-12/h4-8H,3,9-11,14H2,1-2H3
InChIKeyPVKGKDSPLQSTQG-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.69
Rot. Bonds6

About 3-methyl-1-phenylsulfanylhexan-3-amine

3-methyl-1-phenylsulfanylhexan-3-amine (PubChem CID 79223944) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 3-methyl-1-phenylsulfanylhexan-3-amine.

Molecular Properties

Compound Name3-methyl-1-phenylsulfanylhexan-3-amine
PubChem CID79223944
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name3-methyl-1-phenylsulfanylhexan-3-amine
SMILESCCCC(C)(N)CCSc1ccccc1
InChIInChI=1S/C13H21NS/c1-3-9-13(2,14)10-11-15-12-7-5-4-6-8-12/h4-8H,3,9-11,14H2,1-2H3
InChIKeyPVKGKDSPLQSTQG-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-phenylsulfanylbutan-2-amine
CID 10584022
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
2,2-diethyl-4-phenylsulfanyl-N-propylbutan-1-amine
CID 79228599
nickel;octylsulfanylbenzene
CID 157277722
N-tert-butyl-3,3-dimethyl-5-phenylsulfanylpentan-1-amine
CID 81023439
2,2-dimethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228773
N,2,2-triethyl-4-phenylsulfanylbutan-1-amine
CID 79228377
N-(2-methyl-4-phenylsulfanylbutan-2-yl)acetamide
CID 10633640
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
lithium 2-phenylsulfanylethanethiolate
CID 102509871
1-amino-2-phenyl-4-phenylsulfanylbutan-2-ol
CID 116696162
2,2-diethyl-4-phenylsulfanyl-N-propan-2-ylbutan-1-amine
CID 79228777

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylsulfanylhexan-3-amine?
The IUPAC name of 3-methyl-1-phenylsulfanylhexan-3-amine (CID 79223944) is 3-methyl-1-phenylsulfanylhexan-3-amine.
What is the SMILES notation for 3-methyl-1-phenylsulfanylhexan-3-amine?
The canonical SMILES for 3-methyl-1-phenylsulfanylhexan-3-amine is CCCC(C)(N)CCSc1ccccc1.
What is the InChIKey of 3-methyl-1-phenylsulfanylhexan-3-amine?
The InChIKey is PVKGKDSPLQSTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-9-13(2,14)10-11-15-12-7-5-4-6-8-12/h4-8H,3,9-11,14H2,1-2H3.
What are the key properties of 3-methyl-1-phenylsulfanylhexan-3-amine?
3-methyl-1-phenylsulfanylhexan-3-amine has a molecular weight of 223.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylsulfanylhexan-3-amine is sourced from PubChem (CID 79223944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).