1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol

C11H16O3S — CID 171873724

IUPAC1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1c(O)cccc1C(O)C(O)CCS
InChIInChI=1S/C11H16O3S/c1-7-8(3-2-4-9(7)12)11(14)10(13)5-6-15/h2-4,10-15H,5-6H2,1H3
InChIKeyRZLCACMIYICUOE-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.41
Rot. Bonds4

About 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol

1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873724) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873724
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1c(O)cccc1C(O)C(O)CCS
InChIInChI=1S/C11H16O3S/c1-7-8(3-2-4-9(7)12)11(14)10(13)5-6-15/h2-4,10-15H,5-6H2,1H3
InChIKeyRZLCACMIYICUOE-UHFFFAOYSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
CID 171874263
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231
1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol (CID 171873724) is 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol is Cc1c(O)cccc1C(O)C(O)CCS.
What is the InChIKey of 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is RZLCACMIYICUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7-8(3-2-4-9(7)12)11(14)10(13)5-6-15/h2-4,10-15H,5-6H2,1H3.
What are the key properties of 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol?
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 228.31 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).