tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate

C14H18N4O2S — CID 115580444

IUPACtert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)20-12(19)9-10-21-13-15-16-17-18(13)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRPFVRAQGRWNMOJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate

tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 115580444) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
PubChem CID115580444
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Nametert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)20-12(19)9-10-21-13-15-16-17-18(13)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRPFVRAQGRWNMOJ-UHFFFAOYSA-N
XLogP2.49
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
tert-butyl N-[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]cyclohexyl]carbamate
CID 67445741
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731400
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
2-[2-(1-phenyltetrazol-5-yl)sulfanylethoxy]ethanol
CID 60550847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate (CID 115580444) is tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate is CC(C)(C)OC(=O)CCSc1nnnn1-c1ccccc1.
What is the InChIKey of tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is RPFVRAQGRWNMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2,3)20-12(19)9-10-21-13-15-16-17-18(13)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate?
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 306.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 115580444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).