6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine

C15H33NS — CID 91203212

IUPAC6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
SMILESCC(CCSCCCCCCN)CC(C)(C)C
InChIInChI=1S/C15H33NS/c1-14(13-15(2,3)4)9-12-17-11-8-6-5-7-10-16/h14H,5-13,16H2,1-4H3
InChIKeyUXZSOBOGGWSAEQ-UHFFFAOYSA-N
MW259.50 g/mol
LogP4.70
Rot. Bonds10

About 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine

6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine (PubChem CID 91203212) has the molecular formula C15H33NS and a molecular weight of 259.50 g/mol. Its IUPAC name is 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine.

Molecular Properties

Compound Name6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
PubChem CID91203212
Molecular FormulaC15H33NS
Molecular Weight259.50 g/mol
Exact Mass259.23
IUPAC Name6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
SMILESCC(CCSCCCCCCN)CC(C)(C)C
InChIInChI=1S/C15H33NS/c1-14(13-15(2,3)4)9-12-17-11-8-6-5-7-10-16/h14H,5-13,16H2,1-4H3
InChIKeyUXZSOBOGGWSAEQ-UHFFFAOYSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.50
LogP ≤ 54.70
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

1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
1-ethylsulfanyl-3,5,5-trimethylhexane
CID 19076963
2,2,4,8,10,10-hexamethylundecane
CID 54023173
11-decylsulfanylundecan-1-amine
CID 71359638
4,6,6-trimethyl-1-methylsulfanylheptane
CID 130294531
7-ethylsulfanylheptan-1-amine
CID 153391280
4-pentylsulfanylbutan-1-amine
CID 82180242
6-fluoroheptan-1-amine
CID 83855129
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
CID 89303212

Frequently Asked Questions

What is the IUPAC name of 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine?
The IUPAC name of 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine (CID 91203212) is 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine.
What is the SMILES notation for 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine?
The canonical SMILES for 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine is CC(CCSCCCCCCN)CC(C)(C)C.
What is the InChIKey of 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine?
The InChIKey is UXZSOBOGGWSAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NS/c1-14(13-15(2,3)4)9-12-17-11-8-6-5-7-10-16/h14H,5-13,16H2,1-4H3.
What are the key properties of 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine?
6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine has a molecular weight of 259.50 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine is sourced from PubChem (CID 91203212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).