4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde

C9H13NO3S — CID 171873595

IUPAC4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(O)C(O)CCS)c[nH]1
InChIInChI=1S/C9H13NO3S/c11-5-7-3-6(4-10-7)9(13)8(12)1-2-14/h3-5,8-10,12-14H,1-2H2
InChIKeyPHGSJTHNUFWUNQ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.54
Rot. Bonds5

About 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde

4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 171873595) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde
PubChem CID171873595
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(O)C(O)CCS)c[nH]1
InChIInChI=1S/C9H13NO3S/c11-5-7-3-6(4-10-7)9(13)8(12)1-2-14/h3-5,8-10,12-14H,1-2H2
InChIKeyPHGSJTHNUFWUNQ-UHFFFAOYSA-N
XLogP0.54
TPSA73.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171855425
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
CID 171874000
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
5-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrazin-2-one
CID 171873553
3-hydroxy-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872063
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde (CID 171873595) is 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde is O=Cc1cc(C(O)C(O)CCS)c[nH]1.
What is the InChIKey of 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is PHGSJTHNUFWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-5-7-3-6(4-10-7)9(13)8(12)1-2-14/h3-5,8-10,12-14H,1-2H2.
What are the key properties of 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde?
4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 215.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 171873595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).