2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one

C16H18F2N4OS — CID 16570689

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4OS/c1-10(15(23)11-7-8-13(17)14(18)9-11)24-16-19-20-21-22(16)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyRJFNPDDOGCSGNC-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.82
Rot. Bonds5

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 16570689) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
PubChem CID16570689
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H18F2N4OS/c1-10(15(23)11-7-8-13(17)14(18)9-11)24-16-19-20-21-22(16)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
InChIKeyRJFNPDDOGCSGNC-UHFFFAOYSA-N
XLogP3.82
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
CID 16570709
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51244912
N-[4-[(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 25499681
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 46639260
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropan-1-one
CID 27193724
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9464726
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one (CID 16570689) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one is CC(Sc1nnnn1C1CCCCC1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is RJFNPDDOGCSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-10(15(23)11-7-8-13(17)14(18)9-11)24-16-19-20-21-22(16)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 352.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 16570689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).