5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol

C10H18O2S — CID 54504368

IUPAC5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC1=CC(S)C(C(C)(C)O)CC1O
InChIInChI=1S/C10H18O2S/c1-6-4-9(13)7(5-8(6)11)10(2,3)12/h4,7-9,11-13H,5H2,1-3H3
InChIKeyYEQWELAUPJREQS-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.38
Rot. Bonds1

About 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol

5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol (PubChem CID 54504368) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol
PubChem CID54504368
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC1=CC(S)C(C(C)(C)O)CC1O
InChIInChI=1S/C10H18O2S/c1-6-4-9(13)7(5-8(6)11)10(2,3)12/h4,7-9,11-13H,5H2,1-3H3
InChIKeyYEQWELAUPJREQS-UHFFFAOYSA-N
XLogP1.38
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol?
The IUPAC name of 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol (CID 54504368) is 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol.
What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol is CC1=CC(S)C(C(C)(C)O)CC1O.
What is the InChIKey of 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol?
The InChIKey is YEQWELAUPJREQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-6-4-9(13)7(5-8(6)11)10(2,3)12/h4,7-9,11-13H,5H2,1-3H3.
What are the key properties of 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol?
5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol has a molecular weight of 202.32 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 54504368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).