2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol

C9H14O2S — CID 118319623

IUPAC2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol
SMILESC[C@H]1C=CC(SCC(O)O)=CC1
InChIInChI=1S/C9H14O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2,4-5,7,9-11H,3,6H2,1H3/t7-/m0/s1
InChIKeyJUZPLQYPLDTCJF-ZETCQYMHSA-N
MW186.28 g/mol
LogP1.51
Rot. Bonds3

About 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol

2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol (PubChem CID 118319623) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol.

Molecular Properties

Compound Name2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol
PubChem CID118319623
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol
SMILESC[C@H]1C=CC(SCC(O)O)=CC1
InChIInChI=1S/C9H14O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2,4-5,7,9-11H,3,6H2,1H3/t7-/m0/s1
InChIKeyJUZPLQYPLDTCJF-ZETCQYMHSA-N
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol?
The IUPAC name of 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol (CID 118319623) is 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol.
What is the SMILES notation for 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol?
The canonical SMILES for 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol is C[C@H]1C=CC(SCC(O)O)=CC1.
What is the InChIKey of 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol?
The InChIKey is JUZPLQYPLDTCJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2,4-5,7,9-11H,3,6H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol?
2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol has a molecular weight of 186.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]sulfanylethane-1,1-diol is sourced from PubChem (CID 118319623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).