propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate

C11H20N4O2S — CID 95636269

IUPACpropyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate
SMILESCCCOC(=O)[C@H](C)Sc1nnnn1CC(C)C
InChIInChI=1S/C11H20N4O2S/c1-5-6-17-10(16)9(4)18-11-12-13-14-15(11)7-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyJUDDSAQSGHOWQH-VIFPVBQESA-N
MW272.37 g/mol
LogP1.76
Rot. Bonds7

About propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate

propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate (PubChem CID 95636269) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate
PubChem CID95636269
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namepropyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate
SMILESCCCOC(=O)[C@H](C)Sc1nnnn1CC(C)C
InChIInChI=1S/C11H20N4O2S/c1-5-6-17-10(16)9(4)18-11-12-13-14-15(11)7-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyJUDDSAQSGHOWQH-VIFPVBQESA-N
XLogP1.76
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate
CID 60620412
N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923555
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 51270251
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 51270256
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51270313
N-(4-acetylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 51270221
(2S)-N-carbamoyl-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 41236820
N-(3-methoxypropyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795278
N-[2-(difluoromethoxy)phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 51270329
N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923560
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate?
The IUPAC name of propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate (CID 95636269) is propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate is CCCOC(=O)[C@H](C)Sc1nnnn1CC(C)C.
What is the InChIKey of propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate?
The InChIKey is JUDDSAQSGHOWQH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-6-17-10(16)9(4)18-11-12-13-14-15(11)7-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate?
propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate has a molecular weight of 272.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 95636269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).