hexane;methylsulfanylmethane

C8H20S — CID 161474362

IUPAChexane;methylsulfanylmethane
SMILESCCCCCC.CSC
InChIInChI=1S/C6H14.C2H6S/c1-3-5-6-4-2;1-3-2/h3-6H2,1-2H3;1-2H3
InChIKeyWDNASFXONBGPIA-UHFFFAOYSA-N
MW148.31 g/mol
LogP3.57
Rot. Bonds3

About hexane;methylsulfanylmethane

hexane;methylsulfanylmethane (PubChem CID 161474362) has the molecular formula C8H20S and a molecular weight of 148.31 g/mol. Its IUPAC name is hexane;methylsulfanylmethane.

Molecular Properties

Compound Namehexane;methylsulfanylmethane
PubChem CID161474362
Molecular FormulaC8H20S
Molecular Weight148.31 g/mol
Exact Mass148.13
IUPAC Namehexane;methylsulfanylmethane
SMILESCCCCCC.CSC
InChIInChI=1S/C6H14.C2H6S/c1-3-5-6-4-2;1-3-2/h3-6H2,1-2H3;1-2H3
InChIKeyWDNASFXONBGPIA-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.31
LogP ≤ 53.57
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 hexane;methylsulfanylmethane?
The IUPAC name of hexane;methylsulfanylmethane (CID 161474362) is hexane;methylsulfanylmethane.
What is the SMILES notation for hexane;methylsulfanylmethane?
The canonical SMILES for hexane;methylsulfanylmethane is CCCCCC.CSC.
What is the InChIKey of hexane;methylsulfanylmethane?
The InChIKey is WDNASFXONBGPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C2H6S/c1-3-5-6-4-2;1-3-2/h3-6H2,1-2H3;1-2H3.
What are the key properties of hexane;methylsulfanylmethane?
hexane;methylsulfanylmethane has a molecular weight of 148.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methylsulfanylmethane is sourced from PubChem (CID 161474362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).