3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide

C10H16Cl2N4O2S — CID 107058447

IUPAC3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCn1nnc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16Cl2N4O2S/c1-16-14-9(13-15-16)4-10(6-11,7-12)8-2-3-19(17,18)5-8/h8H,2-7H2,1H3
InChIKeySZFVTOKBXPJOAO-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.65
Rot. Bonds5

About 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 107058447) has the molecular formula C10H16Cl2N4O2S and a molecular weight of 327.24 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID107058447
Molecular FormulaC10H16Cl2N4O2S
Molecular Weight327.24 g/mol
Exact Mass326.04
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCn1nnc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16Cl2N4O2S/c1-16-14-9(13-15-16)4-10(6-11,7-12)8-2-3-19(17,18)5-8/h8H,2-7H2,1H3
InChIKeySZFVTOKBXPJOAO-UHFFFAOYSA-N
XLogP0.65
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.65
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

[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79447848
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
1-(1,1-dioxothiolan-3-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107050587
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole
CID 107058457
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
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CID 79445524
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide (CID 107058447) is 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide is Cn1nnc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is SZFVTOKBXPJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2N4O2S/c1-16-14-9(13-15-16)4-10(6-11,7-12)8-2-3-19(17,18)5-8/h8H,2-7H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 327.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 107058447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).