methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate

C11H16N4O2S — CID 77100815

IUPACmethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1nnnn1C1CC1)C(=O)OC
InChIInChI=1S/C11H16N4O2S/c1-3-8(10(16)17-2)6-7-18-11-12-13-14-15(11)9-4-5-9/h6,9H,3-5,7H2,1-2H3
InChIKeyJDHBITKRWRCZSK-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.61
Rot. Bonds6

About methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate

methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate (PubChem CID 77100815) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate
PubChem CID77100815
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Namemethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1nnnn1C1CC1)C(=O)OC
InChIInChI=1S/C11H16N4O2S/c1-3-8(10(16)17-2)6-7-18-11-12-13-14-15(11)9-4-5-9/h6,9H,3-5,7H2,1-2H3
InChIKeyJDHBITKRWRCZSK-UHFFFAOYSA-N
XLogP1.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
CID 60693268
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
N-cyclohexyl-4-[1-(4-methoxycyclohexyl)tetrazol-5-yl]sulfanylbutanamide
CID 21295423
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
3-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methoxypropanoic acid
CID 106107842
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
methyl 2-amino-2-cyclopropyl-3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 63918063
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43422824
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate (CID 77100815) is methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate is CCC(=CCSc1nnnn1C1CC1)C(=O)OC.
What is the InChIKey of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate?
The InChIKey is JDHBITKRWRCZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-3-8(10(16)17-2)6-7-18-11-12-13-14-15(11)9-4-5-9/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate?
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate has a molecular weight of 268.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate is sourced from PubChem (CID 77100815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).