1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

C16H20N4OS — CID 60563837

IUPAC1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H20N4OS/c1-4-10-20-16(17-18-19-20)22-11-15(21)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3
InChIKeyTVXBUUNQFALJCX-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.35
Rot. Bonds8

About 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (PubChem CID 60563837) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
PubChem CID60563837
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H20N4OS/c1-4-10-20-16(17-18-19-20)22-11-15(21)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3
InChIKeyTVXBUUNQFALJCX-UHFFFAOYSA-N
XLogP3.35
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
CID 60563802
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146
1-(4-fluorophenyl)-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212925
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55996768
N-(3-methyl-1-phenylbutyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564225
2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 3212975
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
N-(2-cyanoethyl)-N-methyl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564224

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (CID 60563837) is 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is C=CCn1nnnc1SCC(=O)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The InChIKey is TVXBUUNQFALJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-4-10-20-16(17-18-19-20)22-11-15(21)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone has a molecular weight of 316.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 60563837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).