(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide

C12H22O7S2 — CID 40549365

IUPAC(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](OCCOCCO[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22O7S2/c13-20(14)7-1-11(9-20)18-5-3-17-4-6-19-12-2-8-21(15,16)10-12/h11-12H,1-10H2/t11-,12-/m0/s1
InChIKeyDSGSXJGUAOTSTK-RYUDHWBXSA-N
MW342.44 g/mol
LogP-0.59
Rot. Bonds8

About (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide

(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide (PubChem CID 40549365) has the molecular formula C12H22O7S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
PubChem CID40549365
Molecular FormulaC12H22O7S2
Molecular Weight342.44 g/mol
Exact Mass342.08
IUPAC Name(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](OCCOCCO[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22O7S2/c13-20(14)7-1-11(9-20)18-5-3-17-4-6-19-12-2-8-21(15,16)10-12/h11-12H,1-10H2/t11-,12-/m0/s1
InChIKeyDSGSXJGUAOTSTK-RYUDHWBXSA-N
XLogP-0.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
CID 12045039
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115
3-prop-2-enylperoxythiolane 1,1-dioxide
CID 135235402
2-[(3R)-1,1-dioxothiolan-3-yl]oxyethyl benzoate
CID 99976273
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
CID 99976860
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[5-[(3R)-1,1-dioxothiolan-3-yl]oxypentyl]formamide
CID 99976873
(3R)-3-cyclohexyloxythiolane 1,1-dioxide
CID 7039067
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide (CID 40549365) is (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](OCCOCCO[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide?
The InChIKey is DSGSXJGUAOTSTK-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O7S2/c13-20(14)7-1-11(9-20)18-5-3-17-4-6-19-12-2-8-21(15,16)10-12/h11-12H,1-10H2/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide?
(3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide has a molecular weight of 342.44 g/mol, XLogP of -0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]oxyethoxy]ethoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 40549365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).