3-(ethylsulfanylmethyl)heptane

C10H22S — CID 3018181

IUPAC3-(ethylsulfanylmethyl)heptane
SMILESCCCCC(CC)CSCC
InChIInChI=1S/C10H22S/c1-4-7-8-10(5-2)9-11-6-3/h10H,4-9H2,1-3H3
InChIKeyDFXBBTTUNWKCBF-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.96
Rot. Bonds7

About 3-(ethylsulfanylmethyl)heptane

3-(ethylsulfanylmethyl)heptane (PubChem CID 3018181) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)heptane.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)heptane
PubChem CID3018181
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name3-(ethylsulfanylmethyl)heptane
SMILESCCCCC(CC)CSCC
InChIInChI=1S/C10H22S/c1-4-7-8-10(5-2)9-11-6-3/h10H,4-9H2,1-3H3
InChIKeyDFXBBTTUNWKCBF-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(ethylsulfanylmethyl)heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)heptane?
The IUPAC name of 3-(ethylsulfanylmethyl)heptane (CID 3018181) is 3-(ethylsulfanylmethyl)heptane.
What is the SMILES notation for 3-(ethylsulfanylmethyl)heptane?
The canonical SMILES for 3-(ethylsulfanylmethyl)heptane is CCCCC(CC)CSCC.
What is the InChIKey of 3-(ethylsulfanylmethyl)heptane?
The InChIKey is DFXBBTTUNWKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-4-7-8-10(5-2)9-11-6-3/h10H,4-9H2,1-3H3.
What are the key properties of 3-(ethylsulfanylmethyl)heptane?
3-(ethylsulfanylmethyl)heptane has a molecular weight of 174.35 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)heptane is sourced from PubChem (CID 3018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).