(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride

C8H7ClO5S3 — CID 10380957

IUPAC(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride
SMILESC[C@H]1CC(=O)c2cc(S(=O)(=O)Cl)sc2S1(=O)=O
InChIInChI=1S/C8H7ClO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3/t4-/m0/s1
InChIKeySLPNFPWESMPZHX-BYPYZUCNSA-N
MW314.79 g/mol
LogP1.42
Rot. Bonds1

About (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride

(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride (PubChem CID 10380957) has the molecular formula C8H7ClO5S3 and a molecular weight of 314.79 g/mol. Its IUPAC name is (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride.

Molecular Properties

Compound Name(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride
PubChem CID10380957
Molecular FormulaC8H7ClO5S3
Molecular Weight314.79 g/mol
Exact Mass313.91
IUPAC Name(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride
SMILESC[C@H]1CC(=O)c2cc(S(=O)(=O)Cl)sc2S1(=O)=O
InChIInChI=1S/C8H7ClO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3/t4-/m0/s1
InChIKeySLPNFPWESMPZHX-BYPYZUCNSA-N
XLogP1.42
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride?
The IUPAC name of (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride (CID 10380957) is (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride.
What is the SMILES notation for (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride?
The canonical SMILES for (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride is C[C@H]1CC(=O)c2cc(S(=O)(=O)Cl)sc2S1(=O)=O.
What is the InChIKey of (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride?
The InChIKey is SLPNFPWESMPZHX-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H7ClO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4H,2H2,1H3/t4-/m0/s1.
What are the key properties of (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride?
(6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride has a molecular weight of 314.79 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonyl chloride is sourced from PubChem (CID 10380957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).