2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride

C5H4ClF3N2O2S3 — CID 107305846

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O2S3/c6-16(12,13)2-1-14-4-10-3(11-15-4)5(7,8)9/h1-2H2
InChIKeyQHAIAEKDFXJBPX-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.22
Rot. Bonds4

About 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride (PubChem CID 107305846) has the molecular formula C5H4ClF3N2O2S3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride
PubChem CID107305846
Molecular FormulaC5H4ClF3N2O2S3
Molecular Weight312.75 g/mol
Exact Mass311.91
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride
SMILESO=S(=O)(Cl)CCSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C5H4ClF3N2O2S3/c6-16(12,13)2-1-14-4-10-3(11-15-4)5(7,8)9/h1-2H2
InChIKeyQHAIAEKDFXJBPX-UHFFFAOYSA-N
XLogP2.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride (CID 107305846) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride is O=S(=O)(Cl)CCSc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride?
The InChIKey is QHAIAEKDFXJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O2S3/c6-16(12,13)2-1-14-4-10-3(11-15-4)5(7,8)9/h1-2H2.
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride has a molecular weight of 312.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]ethanesulfonyl chloride is sourced from PubChem (CID 107305846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).