1-ethylsulfanylhexane

C8H18S — CID 522479

IUPAC1-ethylsulfanylhexane
SMILESCCCCCCSCC
InChIInChI=1S/C8H18S/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3
InChIKeyMGVUJBCOCITTRS-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.32
Rot. Bonds6

About 1-ethylsulfanylhexane

1-ethylsulfanylhexane (PubChem CID 522479) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 1-ethylsulfanylhexane.

Molecular Properties

Compound Name1-ethylsulfanylhexane
PubChem CID522479
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name1-ethylsulfanylhexane
SMILESCCCCCCSCC
InChIInChI=1S/C8H18S/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3
InChIKeyMGVUJBCOCITTRS-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.32
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-ethylsulfanylhexane?
The IUPAC name of 1-ethylsulfanylhexane (CID 522479) is 1-ethylsulfanylhexane.
What is the SMILES notation for 1-ethylsulfanylhexane?
The canonical SMILES for 1-ethylsulfanylhexane is CCCCCCSCC.
What is the InChIKey of 1-ethylsulfanylhexane?
The InChIKey is MGVUJBCOCITTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-3-5-6-7-8-9-4-2/h3-8H2,1-2H3.
What are the key properties of 1-ethylsulfanylhexane?
1-ethylsulfanylhexane has a molecular weight of 146.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylhexane is sourced from PubChem (CID 522479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).