4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one

C12H14N4OS — CID 13091625

IUPAC4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccccc1
InChIInChI=1S/C12H14N4OS/c1-16-12(13-14-15-16)18-9-5-8-11(17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyFESTUDXEFNFTGL-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.97
Rot. Bonds6

About 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one

4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one (PubChem CID 13091625) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
PubChem CID13091625
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccccc1
InChIInChI=1S/C12H14N4OS/c1-16-12(13-14-15-16)18-9-5-8-11(17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyFESTUDXEFNFTGL-UHFFFAOYSA-N
XLogP1.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
CID 13091639
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
CID 43794005
4-(1-methyltetrazol-5-yl)sulfanyl-N-pyridin-3-ylbutanamide
CID 13203384
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
N'-hydroxy-4-(1-methyltetrazol-5-yl)sulfanylbutanimidamide
CID 43187652

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one (CID 13091625) is 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one is Cn1nnnc1SCCCC(=O)c1ccccc1.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is FESTUDXEFNFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16-12(13-14-15-16)18-9-5-8-11(17)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one?
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 262.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 13091625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).