(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride

C9H15ClO2S2 — CID 117267782

IUPAC(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C\CC1CCCSC1
InChIInChI=1S/C9H15ClO2S2/c10-14(11,12)7-2-1-4-9-5-3-6-13-8-9/h1-2,9H,3-8H2/b2-1-
InChIKeyHGGDRXDYMUWFFJ-UPHRSURJSA-N
MW254.80 g/mol
LogP2.64
Rot. Bonds4

About (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride

(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride (PubChem CID 117267782) has the molecular formula C9H15ClO2S2 and a molecular weight of 254.80 g/mol. Its IUPAC name is (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride
PubChem CID117267782
Molecular FormulaC9H15ClO2S2
Molecular Weight254.80 g/mol
Exact Mass254.02
IUPAC Name(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C\CC1CCCSC1
InChIInChI=1S/C9H15ClO2S2/c10-14(11,12)7-2-1-4-9-5-3-6-13-8-9/h1-2,9H,3-8H2/b2-1-
InChIKeyHGGDRXDYMUWFFJ-UPHRSURJSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride?
The IUPAC name of (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride (CID 117267782) is (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride.
What is the SMILES notation for (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride?
The canonical SMILES for (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride is O=S(=O)(Cl)C/C=C\CC1CCCSC1.
What is the InChIKey of (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride?
The InChIKey is HGGDRXDYMUWFFJ-UPHRSURJSA-N. The full InChI is InChI=1S/C9H15ClO2S2/c10-14(11,12)7-2-1-4-9-5-3-6-13-8-9/h1-2,9H,3-8H2/b2-1-.
What are the key properties of (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride?
(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride has a molecular weight of 254.80 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 117267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).