1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol

C5H8N4S — CID 57002566

IUPAC1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol
SMILESC=CC(S)c1nnnn1C
InChIInChI=1S/C5H8N4S/c1-3-4(10)5-6-7-8-9(5)2/h3-4,10H,1H2,2H3
InChIKeyLNDROZVSUNDKNT-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.37
Rot. Bonds2

About 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol

1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol (PubChem CID 57002566) has the molecular formula C5H8N4S and a molecular weight of 156.21 g/mol. Its IUPAC name is 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol
PubChem CID57002566
Molecular FormulaC5H8N4S
Molecular Weight156.21 g/mol
Exact Mass156.05
IUPAC Name1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol
SMILESC=CC(S)c1nnnn1C
InChIInChI=1S/C5H8N4S/c1-3-4(10)5-6-7-8-9(5)2/h3-4,10H,1H2,2H3
InChIKeyLNDROZVSUNDKNT-UHFFFAOYSA-N
XLogP0.37
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-allyl-1,4-dimethyl-1H-tetrazol-4-ium
CID 639034
1-Methyl-5-(prop-2-en-1-yl)-1h-1,2,3,4-tetrazole
CID 53975158
5-[(E)-but-2-enyl]-1-methyltetrazole
CID 56610541
1-(1-Methyltetrazol-5-yl)ethanethiol
CID 57071055
1-(1-Methyltetrazol-5-yl)propane-1-thiol
CID 57258761
1-(1-Methyltetrazol-5-yl)ethane-1,2-dithiol
CID 174251383
5-(But-3-en-1-yl)-1-methyl-1h-1,2,3,4-tetrazole
CID 164651037

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol?
The IUPAC name of 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol (CID 57002566) is 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol?
The canonical SMILES for 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol is C=CC(S)c1nnnn1C.
What is the InChIKey of 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol?
The InChIKey is LNDROZVSUNDKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S/c1-3-4(10)5-6-7-8-9(5)2/h3-4,10H,1H2,2H3.
What are the key properties of 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol?
1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol has a molecular weight of 156.21 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltetrazol-5-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 57002566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).