2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde

C12H16O5S — CID 171874693

IUPAC2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCS)c1O
InChIInChI=1S/C12H16O5S/c1-17-9-3-2-7(6-13)10(12(9)16)11(15)8(14)4-5-18/h2-3,6,8,11,14-16,18H,4-5H2,1H3
InChIKeyDXQSPQYAOKVZPC-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.93
Rot. Bonds6

About 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde

2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde (PubChem CID 171874693) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
PubChem CID171874693
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCS)c1O
InChIInChI=1S/C12H16O5S/c1-17-9-3-2-7(6-13)10(12(9)16)11(15)8(14)4-5-18/h2-3,6,8,11,14-16,18H,4-5H2,1H3
InChIKeyDXQSPQYAOKVZPC-UHFFFAOYSA-N
XLogP0.93
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171894401
2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171862634
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
1-(1,2-dihydroxy-4-sulfanylbutyl)naphthalene-2-carbaldehyde
CID 171874903
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
2-hydroxy-3-methoxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818456
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde (CID 171874693) is 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde is COc1ccc(C=O)c(C(O)C(O)CCS)c1O.
What is the InChIKey of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde?
The InChIKey is DXQSPQYAOKVZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-17-9-3-2-7(6-13)10(12(9)16)11(15)8(14)4-5-18/h2-3,6,8,11,14-16,18H,4-5H2,1H3.
What are the key properties of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde?
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde has a molecular weight of 272.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 171874693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).