ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane

C9H16O3S — CID 144821099

IUPACethane;trihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCC.Cc1ccc(S(O)(O)O)cc1
InChIInChI=1S/C7H10O3S.C2H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5,8-10H,1H3;1-2H3
InChIKeyCLCHGYGLDKAUPB-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.60
Rot. Bonds1

About ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane

ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane (PubChem CID 144821099) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound Nameethane;trihydroxy-(4-methylphenyl)-λ4-sulfane
PubChem CID144821099
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethane;trihydroxy-(4-methylphenyl)-λ4-sulfane
SMILESCC.Cc1ccc(S(O)(O)O)cc1
InChIInChI=1S/C7H10O3S.C2H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5,8-10H,1H3;1-2H3
InChIKeyCLCHGYGLDKAUPB-UHFFFAOYSA-N
XLogP3.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane?
The IUPAC name of ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane (CID 144821099) is ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane is CC.Cc1ccc(S(O)(O)O)cc1.
What is the InChIKey of ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane?
The InChIKey is CLCHGYGLDKAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S.C2H6/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5,8-10H,1H3;1-2H3.
What are the key properties of ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane?
ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane has a molecular weight of 204.29 g/mol, XLogP of 3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trihydroxy-(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 144821099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).