2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide

C10H15ClN2O2S2 — CID 104522733

IUPAC2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(CCCCl)s1
InChIInChI=1S/C10H15ClN2O2S2/c11-6-3-5-9-12-13-10(16-9)8-4-1-2-7-17(8,14)15/h8H,1-7H2
InChIKeyQUHUKNSOOCJOHM-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.35
Rot. Bonds4

About 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide

2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide (PubChem CID 104522733) has the molecular formula C10H15ClN2O2S2 and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide
PubChem CID104522733
Molecular FormulaC10H15ClN2O2S2
Molecular Weight294.83 g/mol
Exact Mass294.03
IUPAC Name2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1c1nnc(CCCCl)s1
InChIInChI=1S/C10H15ClN2O2S2/c11-6-3-5-9-12-13-10(16-9)8-4-1-2-7-17(8,14)15/h8H,1-7H2
InChIKeyQUHUKNSOOCJOHM-UHFFFAOYSA-N
XLogP2.35
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.35
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

2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
CID 104522217
2-(3-chloropropyl)-5-(cycloheptylmethyl)-1,3,4-thiadiazole
CID 114459289
2-[2-(3-chloropropyl)-1,3-oxazol-5-yl]thiane 1,1-dioxide
CID 104522599
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 115090694
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-5-yl]acetaldehyde
CID 115090499
3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
CID 115088576
2-(2-chloroethyl)-5-(2,2-dimethylcyclopentyl)-1,3,4-thiadiazole
CID 107185456
2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80596034
[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 115046104
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 115088417
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185500
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide?
The IUPAC name of 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide (CID 104522733) is 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide?
The canonical SMILES for 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide is O=S1(=O)CCCCC1c1nnc(CCCCl)s1.
What is the InChIKey of 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide?
The InChIKey is QUHUKNSOOCJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S2/c11-6-3-5-9-12-13-10(16-9)8-4-1-2-7-17(8,14)15/h8H,1-7H2.
What are the key properties of 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide?
2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide has a molecular weight of 294.83 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]thiane 1,1-dioxide is sourced from PubChem (CID 104522733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).