5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole

C8H13ClN4S2 — CID 103084677

IUPAC5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole
SMILESCC(Cl)c1nnnn1CC1CSCCS1
InChIInChI=1S/C8H13ClN4S2/c1-6(9)8-10-11-12-13(8)4-7-5-14-2-3-15-7/h6-7H,2-5H2,1H3
InChIKeyOLQFOWRSGYGCQE-UHFFFAOYSA-N
MW264.81 g/mol
LogP1.82
Rot. Bonds3

About 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole

5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole (PubChem CID 103084677) has the molecular formula C8H13ClN4S2 and a molecular weight of 264.81 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole
PubChem CID103084677
Molecular FormulaC8H13ClN4S2
Molecular Weight264.81 g/mol
Exact Mass264.03
IUPAC Name5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole
SMILESCC(Cl)c1nnnn1CC1CSCCS1
InChIInChI=1S/C8H13ClN4S2/c1-6(9)8-10-11-12-13(8)4-7-5-14-2-3-15-7/h6-7H,2-5H2,1H3
InChIKeyOLQFOWRSGYGCQE-UHFFFAOYSA-N
XLogP1.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.81
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-1-(thiolan-3-ylmethyl)tetrazole
CID 107297320
5-(1-chloroethyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 103084369
5-(1-chloroethyl)-1-hexyltetrazole
CID 103084541
5-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]tetrazole
CID 103084567
1-(1,4-dithian-2-yl)-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 107042718
5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
CID 103084402
2-(chloromethyl)-1,4-dithiane
CID 14743132
1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole
CID 106042444
5-(1-chloroethyl)-1-(1-methoxypropan-2-yl)tetrazole
CID 103084380
5-(chloromethyl)-1-(thiolan-3-ylmethyl)tetrazole
CID 107297319
1-[1-(oxan-2-ylmethyl)tetrazol-5-yl]ethanamine
CID 103085687
N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylimidazol-2-amine
CID 106580111

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole (CID 103084677) is 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole is CC(Cl)c1nnnn1CC1CSCCS1.
What is the InChIKey of 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole?
The InChIKey is OLQFOWRSGYGCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4S2/c1-6(9)8-10-11-12-13(8)4-7-5-14-2-3-15-7/h6-7H,2-5H2,1H3.
What are the key properties of 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole?
5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole has a molecular weight of 264.81 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(1,4-dithian-2-ylmethyl)tetrazole is sourced from PubChem (CID 103084677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).