3-(6-methylheptoxy)thiolane 1,1-dioxide

C12H24O3S — CID 18801512

IUPAC3-(6-methylheptoxy)thiolane 1,1-dioxide
SMILESCC(C)CCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-11(2)6-4-3-5-8-15-12-7-9-16(13,14)10-12/h11-12H,3-10H2,1-2H3
InChIKeySJOZVXIUDXCNFB-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.41
Rot. Bonds7

About 3-(6-methylheptoxy)thiolane 1,1-dioxide

3-(6-methylheptoxy)thiolane 1,1-dioxide (PubChem CID 18801512) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(6-methylheptoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(6-methylheptoxy)thiolane 1,1-dioxide
PubChem CID18801512
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-(6-methylheptoxy)thiolane 1,1-dioxide
SMILESCC(C)CCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-11(2)6-4-3-5-8-15-12-7-9-16(13,14)10-12/h11-12H,3-10H2,1-2H3
InChIKeySJOZVXIUDXCNFB-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
CID 86787
3-(2-Ethylhexyloxy)thiolane-1,1-dione
CID 324940
Thiophene, tetrahydro-3-(octyloxy)-, 1,1-dioxide
CID 3737866
3-Nonyloxythiolane-1,1-dione
CID 3779000
3-Hexyloxythiolane-1,1-dione
CID 4399721
3-(8-Methylnonoxy)thiolane 1,1-dioxide
CID 21429625
3,3a,4,5,6,7,8,9a-octahydro-2H-thiocino[2,3-b]furan 9,9-dioxide
CID 22625817
2-(8-Methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide
CID 22721600
2-(8-Methylnonoxy)thiolane 1,1-dioxide
CID 23050943
(2R,3R)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 53840134
(2S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 53840135
2-(2-Tert-butylsulfonylethyl)oxolane
CID 59159510

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylheptoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-(6-methylheptoxy)thiolane 1,1-dioxide (CID 18801512) is 3-(6-methylheptoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(6-methylheptoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-(6-methylheptoxy)thiolane 1,1-dioxide is CC(C)CCCCCOC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(6-methylheptoxy)thiolane 1,1-dioxide?
The InChIKey is SJOZVXIUDXCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-11(2)6-4-3-5-8-15-12-7-9-16(13,14)10-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-(6-methylheptoxy)thiolane 1,1-dioxide?
3-(6-methylheptoxy)thiolane 1,1-dioxide has a molecular weight of 248.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylheptoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 18801512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).