1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol

C13H20O5S — CID 171874982

IUPAC1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CCS
InChIInChI=1S/C13H20O5S/c1-17-10-5-8(7-14)6-11(18-2)12(10)13(16)9(15)3-4-19/h5-6,9,13-16,19H,3-4,7H2,1-2H3
InChIKeyAGVHEWXFEKSURH-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.91
Rot. Bonds7

About 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874982) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874982
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
SMILESCOc1cc(CO)cc(OC)c1C(O)C(O)CCS
InChIInChI=1S/C13H20O5S/c1-17-10-5-8(7-14)6-11(18-2)12(10)13(16)9(15)3-4-19/h5-6,9,13-16,19H,3-4,7H2,1-2H3
InChIKeyAGVHEWXFEKSURH-UHFFFAOYSA-N
XLogP0.91
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171874693
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874607
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol (CID 171874982) is 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol is COc1cc(CO)cc(OC)c1C(O)C(O)CCS.
What is the InChIKey of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is AGVHEWXFEKSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-17-10-5-8(7-14)6-11(18-2)12(10)13(16)9(15)3-4-19/h5-6,9,13-16,19H,3-4,7H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol?
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 288.37 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).