2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate

C9H19O3S- — CID 122627625

IUPAC2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate
SMILESCCC(C)CC(CS(=O)[O-])C(C)O
InChIInChI=1S/C9H20O3S/c1-4-7(2)5-9(8(3)10)6-13(11)12/h7-10H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyVIRSBIIQYXMMEI-UHFFFAOYSA-M
MW207.31 g/mol
LogP1.30
Rot. Bonds6

About 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate

2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate (PubChem CID 122627625) has the molecular formula C9H19O3S- and a molecular weight of 207.31 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate
PubChem CID122627625
Molecular FormulaC9H19O3S-
Molecular Weight207.31 g/mol
Exact Mass207.11
IUPAC Name2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate
SMILESCCC(C)CC(CS(=O)[O-])C(C)O
InChIInChI=1S/C9H20O3S/c1-4-7(2)5-9(8(3)10)6-13(11)12/h7-10H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyVIRSBIIQYXMMEI-UHFFFAOYSA-M
XLogP1.30
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate?
The IUPAC name of 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate (CID 122627625) is 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate.
What is the SMILES notation for 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate?
The canonical SMILES for 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate is CCC(C)CC(CS(=O)[O-])C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate?
The InChIKey is VIRSBIIQYXMMEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20O3S/c1-4-7(2)5-9(8(3)10)6-13(11)12/h7-10H,4-6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate?
2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate has a molecular weight of 207.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-4-methylhexane-1-sulfinate is sourced from PubChem (CID 122627625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).