carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid

C9H8N4O4S2 — CID 159162962

IUPACcarbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
SMILESO=C(O)O.O=C(S)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C8H6N4OS2.CH2O3/c13-8(14)15-7-9-10-11-12(7)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,13,14);(H2,2,3,4)
InChIKeyKKSOANQKNMCCRD-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.03
Rot. Bonds2

About carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid

carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid (PubChem CID 159162962) has the molecular formula C9H8N4O4S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid.

Molecular Properties

Compound Namecarbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
PubChem CID159162962
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC Namecarbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
SMILESO=C(O)O.O=C(S)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C8H6N4OS2.CH2O3/c13-8(14)15-7-9-10-11-12(7)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,13,14);(H2,2,3,4)
InChIKeyKKSOANQKNMCCRD-UHFFFAOYSA-N
XLogP2.03
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
CID 6927307
S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
CID 22964966
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475
S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
CID 2363223
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid?
The IUPAC name of carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid (CID 159162962) is carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid.
What is the SMILES notation for carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid?
The canonical SMILES for carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid is O=C(O)O.O=C(S)Sc1nnnn1-c1ccccc1.
What is the InChIKey of carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid?
The InChIKey is KKSOANQKNMCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4OS2.CH2O3/c13-8(14)15-7-9-10-11-12(7)6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H,13,14);(H2,2,3,4).
What are the key properties of carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid?
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid has a molecular weight of 300.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid is sourced from PubChem (CID 159162962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).