4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde

C13H18O5S — CID 171874983

IUPAC4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CCS)c(OC)cc1C=O
InChIInChI=1S/C13H18O5S/c1-17-11-6-9(13(16)10(15)3-4-19)12(18-2)5-8(11)7-14/h5-7,10,13,15-16,19H,3-4H2,1-2H3
InChIKeyLNTCKIMEEOHZOO-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.23
Rot. Bonds7

About 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde

4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde (PubChem CID 171874983) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
PubChem CID171874983
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CCS)c(OC)cc1C=O
InChIInChI=1S/C13H18O5S/c1-17-11-6-9(13(16)10(15)3-4-19)12(18-2)5-8(11)7-14/h5-7,10,13,15-16,19H,3-4H2,1-2H3
InChIKeyLNTCKIMEEOHZOO-UHFFFAOYSA-N
XLogP1.23
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
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-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171874693
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171875090
5-hydroxy-4-methoxy-2-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818437
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-sulfanylbutane-1,2-diol
CID 171874982
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde?
The IUPAC name of 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde (CID 171874983) is 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde is COc1cc(C(O)C(O)CCS)c(OC)cc1C=O.
What is the InChIKey of 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde?
The InChIKey is LNTCKIMEEOHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-17-11-6-9(13(16)10(15)3-4-19)12(18-2)5-8(11)7-14/h5-7,10,13,15-16,19H,3-4H2,1-2H3.
What are the key properties of 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde?
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde has a molecular weight of 286.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde is sourced from PubChem (CID 171874983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).