2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone

C12H11IN4OS — CID 27096704

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1ccc(I)cc1
InChIInChI=1S/C12H11IN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10H,5-7H2
InChIKeyRSBAVBWYWMIPPT-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.59
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone (PubChem CID 27096704) has the molecular formula C12H11IN4OS and a molecular weight of 386.22 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
PubChem CID27096704
Molecular FormulaC12H11IN4OS
Molecular Weight386.22 g/mol
Exact Mass385.97
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1ccc(I)cc1
InChIInChI=1S/C12H11IN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10H,5-7H2
InChIKeyRSBAVBWYWMIPPT-UHFFFAOYSA-N
XLogP2.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
CID 38841877
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 18098938
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 115659166
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone (CID 27096704) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone is O=C(CSc1nnnn1C1CC1)c1ccc(I)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone?
The InChIKey is RSBAVBWYWMIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10H,5-7H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone has a molecular weight of 386.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 27096704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).