4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid

C13H19NO3S — CID 123755350

IUPAC4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid
SMILESCc1cc(O)n(CC2CCC(C(=O)S)CC2)c1O
InChIInChI=1S/C13H19NO3S/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10,15-16H,2-5,7H2,1H3,(H,17,18)
InChIKeyNBVZTXCOHTYACL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.47
Rot. Bonds3

About 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid

4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid (PubChem CID 123755350) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid
PubChem CID123755350
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid
SMILESCc1cc(O)n(CC2CCC(C(=O)S)CC2)c1O
InChIInChI=1S/C13H19NO3S/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10,15-16H,2-5,7H2,1H3,(H,17,18)
InChIKeyNBVZTXCOHTYACL-UHFFFAOYSA-N
XLogP2.47
TPSA62.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
3-Methyl-1-nonylpyrrole-2,5-diol
CID 54259677
1-[4-(2,5-Dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
CID 54385143
7-(2,5-Dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
CID 90762593
4-(2,5-Dihydroxypyrrol-1-yl)cyclohexane-1-carbaldehyde
CID 90771562
1-Hexyl-3-methylpyrrole-2,5-diol
CID 90777271
S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate
CID 90865272
1-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
7-(2,5-Dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
12-(2,5-Dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
CID 123151641

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid?
The IUPAC name of 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid (CID 123755350) is 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid.
What is the SMILES notation for 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid?
The canonical SMILES for 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid is Cc1cc(O)n(CC2CCC(C(=O)S)CC2)c1O.
What is the InChIKey of 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid?
The InChIKey is NBVZTXCOHTYACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-6-11(15)14(12(8)16)7-9-2-4-10(5-3-9)13(17)18/h6,9-10,15-16H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid?
4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid has a molecular weight of 269.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carbothioic S-acid is sourced from PubChem (CID 123755350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).