S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate

C15H12N4OS — CID 737534

IUPACS-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS/c1-11-7-9-12(10-8-11)14(20)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyICLRGHUWMBWFFQ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.90
Rot. Bonds3

About S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate

S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate (PubChem CID 737534) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate
PubChem CID737534
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC NameS-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS/c1-11-7-9-12(10-8-11)14(20)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyICLRGHUWMBWFFQ-UHFFFAOYSA-N
XLogP2.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate (CID 737534) is S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate is Cc1ccc(C(=O)Sc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate?
The InChIKey is ICLRGHUWMBWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-11-7-9-12(10-8-11)14(20)21-15-16-17-18-19(15)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate?
S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate has a molecular weight of 296.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 737534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).