2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol

C9H20O2S — CID 88933363

IUPAC2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol
SMILESCC(C)(O)CCOC(C)(C)CS
InChIInChI=1S/C9H20O2S/c1-8(2,10)5-6-11-9(3,4)7-12/h10,12H,5-7H2,1-4H3
InChIKeyKDIASKNYKXZANC-UHFFFAOYSA-N
MW192.32 g/mol
LogP1.87
Rot. Bonds5

About 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol

2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol (PubChem CID 88933363) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol
PubChem CID88933363
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol
SMILESCC(C)(O)CCOC(C)(C)CS
InChIInChI=1S/C9H20O2S/c1-8(2,10)5-6-11-9(3,4)7-12/h10,12H,5-7H2,1-4H3
InChIKeyKDIASKNYKXZANC-UHFFFAOYSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol?
The IUPAC name of 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol (CID 88933363) is 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol.
What is the SMILES notation for 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol?
The canonical SMILES for 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol is CC(C)(O)CCOC(C)(C)CS.
What is the InChIKey of 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol?
The InChIKey is KDIASKNYKXZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-8(2,10)5-6-11-9(3,4)7-12/h10,12H,5-7H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol?
2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol has a molecular weight of 192.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-1-sulfanylpropan-2-yl)oxybutan-2-ol is sourced from PubChem (CID 88933363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).