1-hexylsulfanyl-3,5,5-trimethylhexane

C15H32S — CID 19076993

IUPAC1-hexylsulfanyl-3,5,5-trimethylhexane
SMILESCCCCCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C15H32S/c1-6-7-8-9-11-16-12-10-14(2)13-15(3,4)5/h14H,6-13H2,1-5H3
InChIKeyRKFKWZZKFXEZCC-UHFFFAOYSA-N
MW244.49 g/mol
LogP5.76
Rot. Bonds9

About 1-hexylsulfanyl-3,5,5-trimethylhexane

1-hexylsulfanyl-3,5,5-trimethylhexane (PubChem CID 19076993) has the molecular formula C15H32S and a molecular weight of 244.49 g/mol. Its IUPAC name is 1-hexylsulfanyl-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-hexylsulfanyl-3,5,5-trimethylhexane
PubChem CID19076993
Molecular FormulaC15H32S
Molecular Weight244.49 g/mol
Exact Mass244.22
IUPAC Name1-hexylsulfanyl-3,5,5-trimethylhexane
SMILESCCCCCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C15H32S/c1-6-7-8-9-11-16-12-10-14(2)13-15(3,4)5/h14H,6-13H2,1-5H3
InChIKeyRKFKWZZKFXEZCC-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3,5,5-trimethylhexylsulfanyl)hexan-1-amine
CID 91203212
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
1-ethylsulfanyl-3,5,5-trimethylhexane
CID 19076963
hexane;2,2,4-trimethyloctane
CID 174278610
1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
CID 89303212
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyl-3,5,5-trimethylhexane?
The IUPAC name of 1-hexylsulfanyl-3,5,5-trimethylhexane (CID 19076993) is 1-hexylsulfanyl-3,5,5-trimethylhexane.
What is the SMILES notation for 1-hexylsulfanyl-3,5,5-trimethylhexane?
The canonical SMILES for 1-hexylsulfanyl-3,5,5-trimethylhexane is CCCCCCSCCC(C)CC(C)(C)C.
What is the InChIKey of 1-hexylsulfanyl-3,5,5-trimethylhexane?
The InChIKey is RKFKWZZKFXEZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S/c1-6-7-8-9-11-16-12-10-14(2)13-15(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of 1-hexylsulfanyl-3,5,5-trimethylhexane?
1-hexylsulfanyl-3,5,5-trimethylhexane has a molecular weight of 244.49 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyl-3,5,5-trimethylhexane is sourced from PubChem (CID 19076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).