S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate

C16H12N8OS2 — CID 3359421

IUPACS-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
SMILESO=C(CSc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12N8OS2/c25-14(27-16-18-20-22-24(16)13-9-5-2-6-10-13)11-26-15-17-19-21-23(15)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWBCNYZYGIKKKTR-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.05
Rot. Bonds6

About S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate

S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate (PubChem CID 3359421) has the molecular formula C16H12N8OS2 and a molecular weight of 396.46 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
PubChem CID3359421
Molecular FormulaC16H12N8OS2
Molecular Weight396.46 g/mol
Exact Mass396.06
IUPAC NameS-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
SMILESO=C(CSc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C16H12N8OS2/c25-14(27-16-18-20-22-24(16)13-9-5-2-6-10-13)11-26-15-17-19-21-23(15)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWBCNYZYGIKKKTR-UHFFFAOYSA-N
XLogP2.05
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
S-(1-phenyltetrazol-5-yl) 3-(4-chloroanilino)-3-oxopropanethioate
CID 2363223
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
CID 6927307
2-(1-phenyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 578136
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N,N-diphenylacetamide
CID 3905236
N-(2,6-difluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 705223

Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate (CID 3359421) is S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate is O=C(CSc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate?
The InChIKey is WBCNYZYGIKKKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8OS2/c25-14(27-16-18-20-22-24(16)13-9-5-2-6-10-13)11-26-15-17-19-21-23(15)12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate?
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate has a molecular weight of 396.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate is sourced from PubChem (CID 3359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).