hexane;methylsulfinylmethane

C8H20OS — CID 18356619

IUPAChexane;methylsulfinylmethane
SMILESCCCCCC.CS(C)=O
InChIInChI=1S/C6H14.C2H6OS/c1-3-5-6-4-2;1-4(2)3/h3-6H2,1-2H3;1-2H3
InChIKeyXXFPKOQFZFXZNS-UHFFFAOYSA-N
MW164.31 g/mol
LogP2.58
Rot. Bonds3

About hexane;methylsulfinylmethane

hexane;methylsulfinylmethane (PubChem CID 18356619) has the molecular formula C8H20OS and a molecular weight of 164.31 g/mol. Its IUPAC name is hexane;methylsulfinylmethane.

Molecular Properties

Compound Namehexane;methylsulfinylmethane
PubChem CID18356619
Molecular FormulaC8H20OS
Molecular Weight164.31 g/mol
Exact Mass164.12
IUPAC Namehexane;methylsulfinylmethane
SMILESCCCCCC.CS(C)=O
InChIInChI=1S/C6H14.C2H6OS/c1-3-5-6-4-2;1-4(2)3/h3-6H2,1-2H3;1-2H3
InChIKeyXXFPKOQFZFXZNS-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.31
LogP ≤ 52.58
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;methylsulfinylmethane?
The IUPAC name of hexane;methylsulfinylmethane (CID 18356619) is hexane;methylsulfinylmethane.
What is the SMILES notation for hexane;methylsulfinylmethane?
The canonical SMILES for hexane;methylsulfinylmethane is CCCCCC.CS(C)=O.
What is the InChIKey of hexane;methylsulfinylmethane?
The InChIKey is XXFPKOQFZFXZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C2H6OS/c1-3-5-6-4-2;1-4(2)3/h3-6H2,1-2H3;1-2H3.
What are the key properties of hexane;methylsulfinylmethane?
hexane;methylsulfinylmethane has a molecular weight of 164.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methylsulfinylmethane is sourced from PubChem (CID 18356619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).