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

C11H16O4S — CID 171873963

IUPAC1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCS)ccc1O
InChIInChI=1S/C11H16O4S/c1-15-10-6-7(2-3-8(10)12)11(14)9(13)4-5-16/h2-3,6,9,11-14,16H,4-5H2,1H3
InChIKeyNVUOOOATTWAJBB-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.12
Rot. Bonds5

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

1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873963) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873963
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCS)ccc1O
InChIInChI=1S/C11H16O4S/c1-15-10-6-7(2-3-8(10)12)11(14)9(13)4-5-16/h2-3,6,9,11-14,16H,4-5H2,1H3
InChIKeyNVUOOOATTWAJBB-UHFFFAOYSA-N
XLogP1.12
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
4-(1-hydroxy-2,3,3-trimethylbutyl)-2-methoxyphenol
CID 58361160
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
4-(2-amino-1-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 55112135
4-[(1S,2R)-1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol
CID 744362
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171873963) is 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol is COc1cc(C(O)C(O)CCS)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is NVUOOOATTWAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-15-10-6-7(2-3-8(10)12)11(14)9(13)4-5-16/h2-3,6,9,11-14,16H,4-5H2,1H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 244.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).