1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole

C10H18N4O2S — CID 66037128

IUPAC1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
SMILESC=C(CC)CSc1nnnn1CC(OC)OC
InChIInChI=1S/C10H18N4O2S/c1-5-8(2)7-17-10-11-12-13-14(10)6-9(15-3)16-4/h9H,2,5-7H2,1,3-4H3
InChIKeyOKPYYRSIEMRADN-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.35
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole

1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole (PubChem CID 66037128) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
PubChem CID66037128
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole
SMILESC=C(CC)CSc1nnnn1CC(OC)OC
InChIInChI=1S/C10H18N4O2S/c1-5-8(2)7-17-10-11-12-13-14(10)6-9(15-3)16-4/h9H,2,5-7H2,1,3-4H3
InChIKeyOKPYYRSIEMRADN-UHFFFAOYSA-N
XLogP1.35
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-[(1-methyltriazol-4-yl)methylsulfanyl]tetrazole
CID 107054515
1-(2,2-dimethoxyethyl)-5-[2-(3-methoxypropoxy)ethylsulfanyl]tetrazole
CID 103184249
1-[2-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylethyl]-4-methylpiperazine
CID 82888087
6-[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714598
1-(2,2-dimethoxyethyl)-5-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]tetrazole
CID 103015619
1-(2,2-dimethoxyethyl)-5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]tetrazole
CID 114531963
2-[[1-(2,2-dimethoxyethyl)tetrazol-5-yl]sulfanylmethyl]-3-methylpyridine
CID 115982457
1-(2,2-dimethoxyethyl)-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]tetrazole
CID 66153085
N-(3-methoxypropyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795278
N,N-di(propan-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 652193
1-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106993084
1-(4-butan-2-ylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 60563837

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole (CID 66037128) is 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole is C=C(CC)CSc1nnnn1CC(OC)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole?
The InChIKey is OKPYYRSIEMRADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-5-8(2)7-17-10-11-12-13-14(10)6-9(15-3)16-4/h9H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole?
1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole has a molecular weight of 258.35 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-(2-methylidenebutylsulfanyl)tetrazole is sourced from PubChem (CID 66037128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).