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

C8H13ClO2S2 — CID 117268445

IUPAC2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride
SMILESC=C(CS(=O)(=O)Cl)C1CCCSC1
InChIInChI=1S/C8H13ClO2S2/c1-7(6-13(9,10)11)8-3-2-4-12-5-8/h8H,1-6H2
InChIKeyGKLORHABWLSDBT-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.25
Rot. Bonds3

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

2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride (PubChem CID 117268445) has the molecular formula C8H13ClO2S2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride
PubChem CID117268445
Molecular FormulaC8H13ClO2S2
Molecular Weight240.78 g/mol
Exact Mass240.00
IUPAC Name2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride
SMILESC=C(CS(=O)(=O)Cl)C1CCCSC1
InChIInChI=1S/C8H13ClO2S2/c1-7(6-13(9,10)11)8-3-2-4-12-5-8/h8H,1-6H2
InChIKeyGKLORHABWLSDBT-UHFFFAOYSA-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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Related Compounds

1-[2-(thian-3-yl)prop-2-enyl]piperazine
CID 117269400
2-cyclobutyl-2-oxoethanesulfonyl chloride
CID 115020890
N-prop-2-enylthiane-3-carboxamide
CID 110848141
(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride
CID 117267782
N,N-diethylthiane-3-carboxamide
CID 110855161
N-(2,2-difluoroethyl)thiane-3-carboxamide
CID 130678335
N-cyclohexylthiane-3-carboxamide
CID 110848935
thian-3-ylsulfamic acid
CID 14594130
thian-3-ylmethanesulfonamide
CID 115020407
2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
CID 115043394
(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
CID 110853087
N-(2-phenylethyl)thiane-3-carboxamide
CID 110852294

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride?
The IUPAC name of 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride (CID 117268445) is 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride.
What is the SMILES notation for 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride?
The canonical SMILES for 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride is C=C(CS(=O)(=O)Cl)C1CCCSC1.
What is the InChIKey of 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride?
The InChIKey is GKLORHABWLSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2S2/c1-7(6-13(9,10)11)8-3-2-4-12-5-8/h8H,1-6H2.
What are the key properties of 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride?
2-(thian-3-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 2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 117268445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).