2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid

C9H16O4S — CID 90777755

IUPAC2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid
SMILESCC1C=CC(S(O)(O)CC(=O)O)CC1
InChIInChI=1S/C9H16O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8,12-13H,3,5-6H2,1H3,(H,10,11)
InChIKeyXRAWHNMWGLIWHY-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.18
Rot. Bonds3

About 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid

2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid (PubChem CID 90777755) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid
PubChem CID90777755
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid
SMILESCC1C=CC(S(O)(O)CC(=O)O)CC1
InChIInChI=1S/C9H16O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8,12-13H,3,5-6H2,1H3,(H,10,11)
InChIKeyXRAWHNMWGLIWHY-UHFFFAOYSA-N
XLogP2.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid?
The IUPAC name of 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid (CID 90777755) is 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid.
What is the SMILES notation for 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid?
The canonical SMILES for 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid is CC1C=CC(S(O)(O)CC(=O)O)CC1.
What is the InChIKey of 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid?
The InChIKey is XRAWHNMWGLIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8,12-13H,3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid?
2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid has a molecular weight of 220.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy-(4-methylcyclohex-2-en-1-yl)-λ4-sulfanyl]acetic acid is sourced from PubChem (CID 90777755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).