1-ethylsulfanylheptane

C9H20S — CID 524800

IUPAC1-ethylsulfanylheptane
SMILESCCCCCCCSCC
InChIInChI=1S/C9H20S/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3
InChIKeyPYPULUCCVXMPFP-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.71
Rot. Bonds7

About 1-ethylsulfanylheptane

1-ethylsulfanylheptane (PubChem CID 524800) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 1-ethylsulfanylheptane.

Molecular Properties

Compound Name1-ethylsulfanylheptane
PubChem CID524800
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name1-ethylsulfanylheptane
SMILESCCCCCCCSCC
InChIInChI=1S/C9H20S/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3
InChIKeyPYPULUCCVXMPFP-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.71
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-ethylsulfanylheptane?
The IUPAC name of 1-ethylsulfanylheptane (CID 524800) is 1-ethylsulfanylheptane.
What is the SMILES notation for 1-ethylsulfanylheptane?
The canonical SMILES for 1-ethylsulfanylheptane is CCCCCCCSCC.
What is the InChIKey of 1-ethylsulfanylheptane?
The InChIKey is PYPULUCCVXMPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3.
What are the key properties of 1-ethylsulfanylheptane?
1-ethylsulfanylheptane has a molecular weight of 160.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylheptane is sourced from PubChem (CID 524800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).