methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid

C7H9NOS3 — CID 87477516

IUPACmethanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
SMILESCS.O=C(S)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS2.CH4S/c8-6(10)4-2-1-3-7-5(4)9;1-2/h1-3H,(H,7,9)(H,8,10);2H,1H3
InChIKeySBYVWIVJEIDLOW-UHFFFAOYSA-N
MW219.36 g/mol
LogP2.36
Rot. Bonds1

About methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid

methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid (PubChem CID 87477516) has the molecular formula C7H9NOS3 and a molecular weight of 219.36 g/mol. Its IUPAC name is methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid.

Molecular Properties

Compound Namemethanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
PubChem CID87477516
Molecular FormulaC7H9NOS3
Molecular Weight219.36 g/mol
Exact Mass218.98
IUPAC Namemethanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
SMILESCS.O=C(S)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NOS2.CH4S/c8-6(10)4-2-1-3-7-5(4)9;1-2/h1-3H,(H,7,9)(H,8,10);2H,1H3
InChIKeySBYVWIVJEIDLOW-UHFFFAOYSA-N
XLogP2.36
TPSA32.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridinecarboxaldehyde, 2-mercapto-
CID 817888
2-Mercaptonicotinamide
CID 4143093
N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502197
2-sulfanylidene-1H-pyridine-3-carbothioic S-acid
CID 87477517
2-sulfanylidene-1H-pyridine-3-carbonyl iodide
CID 129273126
S-sulfanyl 2-sulfanylidene-1H-pyridine-3-carbothioate
CID 140681975
5-sulfanyl-2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 141148861
ethane;2-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 143059023
ethane;2-sulfanylidene-1H-pyridine-3-carboxamide
CID 143328316

Frequently Asked Questions

What is the IUPAC name of methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The IUPAC name of methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid (CID 87477516) is methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid.
What is the SMILES notation for methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The canonical SMILES for methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid is CS.O=C(S)c1ccc[nH]c1=S.
What is the InChIKey of methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
The InChIKey is SBYVWIVJEIDLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS2.CH4S/c8-6(10)4-2-1-3-7-5(4)9;1-2/h1-3H,(H,7,9)(H,8,10);2H,1H3.
What are the key properties of methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid?
methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid has a molecular weight of 219.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;2-sulfanylidene-1H-pyridine-3-carbothioic S-acid is sourced from PubChem (CID 87477516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).