O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate

C12H20N4OS — CID 54179515

IUPACO-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate
SMILESCOC(=S)CCCc1nnnn1C1CCCCC1
InChIInChI=1S/C12H20N4OS/c1-17-12(18)9-5-8-11-13-14-15-16(11)10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyPAUZREOSGIEHDI-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.47
Rot. Bonds5

About O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate

O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate (PubChem CID 54179515) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate.

Molecular Properties

Compound NameO-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate
PubChem CID54179515
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameO-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate
SMILESCOC(=S)CCCc1nnnn1C1CCCCC1
InChIInChI=1S/C12H20N4OS/c1-17-12(18)9-5-8-11-13-14-15-16(11)10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyPAUZREOSGIEHDI-UHFFFAOYSA-N
XLogP2.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate?
The IUPAC name of O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate (CID 54179515) is O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate.
What is the SMILES notation for O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate?
The canonical SMILES for O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate is COC(=S)CCCc1nnnn1C1CCCCC1.
What is the InChIKey of O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate?
The InChIKey is PAUZREOSGIEHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-17-12(18)9-5-8-11-13-14-15-16(11)10-6-3-2-4-7-10/h10H,2-9H2,1H3.
What are the key properties of O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate?
O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate has a molecular weight of 268.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-(1-cyclohexyltetrazol-5-yl)butanethioate is sourced from PubChem (CID 54179515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).