2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid

C12H18N4O2S — CID 63098588

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2nnnn2C2CC2)C1
InChIInChI=1S/C12H18N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyVNTPCBUXWYIHOR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.99
Rot. Bonds4

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63098588) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
PubChem CID63098588
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Sc2nnnn2C2CC2)C1
InChIInChI=1S/C12H18N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h7-10H,2-6H2,1H3,(H,17,18)
InChIKeyVNTPCBUXWYIHOR-UHFFFAOYSA-N
XLogP1.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclopentyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylic acid
CID 55180519
[2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexyl]methanamine
CID 43530581
trans-(1R,2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylcyclohexan-1-ol
CID 102732760
4-(2-methylbutan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylic acid
CID 63100294
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methylcyclohexan-1-amine
CID 64649338
2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
CID 80996667
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid
CID 81217649
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021
2-(1-cyclopropyltetrazol-5-yl)sulfanylcyclopentane-1-carbonitrile
CID 43293137
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79645467
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethyl-3,5-dimethylcyclohexan-1-amine
CID 64734796

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid (CID 63098588) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Sc2nnnn2C2CC2)C1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VNTPCBUXWYIHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-7-2-5-9(11(17)18)10(6-7)19-12-13-14-15-16(12)8-3-4-8/h7-10H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63098588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).