3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide

C8H13ClN4O2S — CID 103084470

IUPAC3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC(Cl)c1nnnn1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H13ClN4O2S/c1-6(9)7-10-11-12-13(7)8(2)3-4-16(14,15)5-8/h6H,3-5H2,1-2H3
InChIKeyMZBUKYCGHHGASG-UHFFFAOYSA-N
MW264.74 g/mol
LogP0.51
Rot. Bonds2

About 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide

3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 103084470) has the molecular formula C8H13ClN4O2S and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID103084470
Molecular FormulaC8H13ClN4O2S
Molecular Weight264.74 g/mol
Exact Mass264.04
IUPAC Name3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC(Cl)c1nnnn1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H13ClN4O2S/c1-6(9)7-10-11-12-13(7)8(2)3-4-16(14,15)5-8/h6H,3-5H2,1-2H3
InChIKeyMZBUKYCGHHGASG-UHFFFAOYSA-N
XLogP0.51
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 103084470) is 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide is CC(Cl)c1nnnn1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is MZBUKYCGHHGASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2S/c1-6(9)7-10-11-12-13(7)8(2)3-4-16(14,15)5-8/h6H,3-5H2,1-2H3.
What are the key properties of 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide?
3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 264.74 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)tetrazol-1-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 103084470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).