(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride

C8H13ClO2S2 — CID 115044013

IUPAC(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C/C1CCSCC1
InChIInChI=1S/C8H13ClO2S2/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-2,8H,3-7H2/b2-1+
InChIKeyPWOALIGACDQXKM-OWOJBTEDSA-N
MW240.78 g/mol
LogP2.25
Rot. Bonds3

About (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride

(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride (PubChem CID 115044013) has the molecular formula C8H13ClO2S2 and a molecular weight of 240.78 g/mol. Its IUPAC name is (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride
PubChem CID115044013
Molecular FormulaC8H13ClO2S2
Molecular Weight240.78 g/mol
Exact Mass240.00
IUPAC Name(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C/C1CCSCC1
InChIInChI=1S/C8H13ClO2S2/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-2,8H,3-7H2/b2-1+
InChIKeyPWOALIGACDQXKM-OWOJBTEDSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride?
The IUPAC name of (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride (CID 115044013) is (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride.
What is the SMILES notation for (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride?
The canonical SMILES for (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride is O=S(=O)(Cl)C/C=C/C1CCSCC1.
What is the InChIKey of (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride?
The InChIKey is PWOALIGACDQXKM-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H13ClO2S2/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-2,8H,3-7H2/b2-1+.
What are the key properties of (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride?
(E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride has a molecular weight of 240.78 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(thian-4-yl)prop-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 115044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).