1-ethylsulfanyl-3,5,5-trimethylhexane

C11H24S — CID 19076963

IUPAC1-ethylsulfanyl-3,5,5-trimethylhexane
SMILESCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C11H24S/c1-6-12-8-7-10(2)9-11(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKBIVUXUCNZRRIJ-UHFFFAOYSA-N
MW188.38 g/mol
LogP4.20
Rot. Bonds5

About 1-ethylsulfanyl-3,5,5-trimethylhexane

1-ethylsulfanyl-3,5,5-trimethylhexane (PubChem CID 19076963) has the molecular formula C11H24S and a molecular weight of 188.38 g/mol. Its IUPAC name is 1-ethylsulfanyl-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-ethylsulfanyl-3,5,5-trimethylhexane
PubChem CID19076963
Molecular FormulaC11H24S
Molecular Weight188.38 g/mol
Exact Mass188.16
IUPAC Name1-ethylsulfanyl-3,5,5-trimethylhexane
SMILESCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C11H24S/c1-6-12-8-7-10(2)9-11(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKBIVUXUCNZRRIJ-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.38
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3,5,5-trimethylhexane?
The IUPAC name of 1-ethylsulfanyl-3,5,5-trimethylhexane (CID 19076963) is 1-ethylsulfanyl-3,5,5-trimethylhexane.
What is the SMILES notation for 1-ethylsulfanyl-3,5,5-trimethylhexane?
The canonical SMILES for 1-ethylsulfanyl-3,5,5-trimethylhexane is CCSCCC(C)CC(C)(C)C.
What is the InChIKey of 1-ethylsulfanyl-3,5,5-trimethylhexane?
The InChIKey is KBIVUXUCNZRRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S/c1-6-12-8-7-10(2)9-11(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 1-ethylsulfanyl-3,5,5-trimethylhexane?
1-ethylsulfanyl-3,5,5-trimethylhexane has a molecular weight of 188.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3,5,5-trimethylhexane is sourced from PubChem (CID 19076963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).