1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol

C13H28O2S — CID 21418810

IUPAC1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol
SMILESCCCCCC(C)(C)S(=O)CC(O)CCC
InChIInChI=1S/C13H28O2S/c1-5-7-8-10-13(3,4)16(15)11-12(14)9-6-2/h12,14H,5-11H2,1-4H3
InChIKeyHLCCSRCJSPOAAM-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.26
Rot. Bonds9

About 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol

1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol (PubChem CID 21418810) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol.

Molecular Properties

Compound Name1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol
PubChem CID21418810
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol
SMILESCCCCCC(C)(C)S(=O)CC(O)CCC
InChIInChI=1S/C13H28O2S/c1-5-7-8-10-13(3,4)16(15)11-12(14)9-6-2/h12,14H,5-11H2,1-4H3
InChIKeyHLCCSRCJSPOAAM-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylheptan-2-ylsulfinyl)pentan-2-ol?
The IUPAC name of 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol (CID 21418810) is 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol.
What is the SMILES notation for 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol?
The canonical SMILES for 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol is CCCCCC(C)(C)S(=O)CC(O)CCC.
What is the InChIKey of 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol?
The InChIKey is HLCCSRCJSPOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-5-7-8-10-13(3,4)16(15)11-12(14)9-6-2/h12,14H,5-11H2,1-4H3.
What are the key properties of 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol?
1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol has a molecular weight of 248.43 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptan-2-ylsulfinyl)pentan-2-ol is sourced from PubChem (CID 21418810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).