5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole

C12H21BrN4S — CID 65011776

IUPAC5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole
SMILESCC(C)C(CBr)CSc1nnnn1C1CCCC1
InChIInChI=1S/C12H21BrN4S/c1-9(2)10(7-13)8-18-12-14-15-16-17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3
InChIKeyCKWLDZSARXWJLH-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.55
Rot. Bonds6

About 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole

5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole (PubChem CID 65011776) has the molecular formula C12H21BrN4S and a molecular weight of 333.30 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole
PubChem CID65011776
Molecular FormulaC12H21BrN4S
Molecular Weight333.30 g/mol
Exact Mass332.07
IUPAC Name5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole
SMILESCC(C)C(CBr)CSc1nnnn1C1CCCC1
InChIInChI=1S/C12H21BrN4S/c1-9(2)10(7-13)8-18-12-14-15-16-17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3
InChIKeyCKWLDZSARXWJLH-UHFFFAOYSA-N
XLogP3.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
N-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386323
propan-2-yl 2-(1-cyclopentyltetrazol-5-yl)sulfanylacetate
CID 47124350
1-(1-cyclopentyltetrazol-5-yl)sulfanyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64649712
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 63901665
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-2-amine
CID 64648734
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
3-amino-4-(1-cyclopentyltetrazol-5-yl)sulfanylbutan-1-ol
CID 64897515
5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
CID 65016228
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-propylbutan-2-amine
CID 64648928
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
1-(1-cyclopropyltetrazol-5-yl)sulfanylpentan-2-amine
CID 64649342

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole (CID 65011776) is 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole is CC(C)C(CBr)CSc1nnnn1C1CCCC1.
What is the InChIKey of 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole?
The InChIKey is CKWLDZSARXWJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4S/c1-9(2)10(7-13)8-18-12-14-15-16-17(12)11-5-3-4-6-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole?
5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole has a molecular weight of 333.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-methylbutyl]sulfanyl-1-cyclopentyltetrazole is sourced from PubChem (CID 65011776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).