2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one

C16H20N4OS — CID 55441518

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-12(15(21)13-8-4-2-5-9-13)22-16-17-18-19-20(16)14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyLRFWTVOSOSOSPV-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds5

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one (PubChem CID 55441518) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
PubChem CID55441518
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-12(15(21)13-8-4-2-5-9-13)22-16-17-18-19-20(16)14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyLRFWTVOSOSOSPV-UHFFFAOYSA-N
XLogP3.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
N-[4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]-2,2-dimethylpropanamide
CID 16570709
N-[4-[(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 25499681
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9464726
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
CID 9461174
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 51244869
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one (CID 55441518) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one is CC(Sc1nnnn1C1CCCCC1)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is LRFWTVOSOSOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12(15(21)13-8-4-2-5-9-13)22-16-17-18-19-20(16)14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 316.43 g/mol, XLogP of 3.54, 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-phenylpropan-1-one is sourced from PubChem (CID 55441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).