(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide

C12H24O3S — CID 51410709

IUPAC(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
SMILESCCCCC(CC)CO[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-15-12-7-8-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyQVNCMGGYBIYJIG-KIYNQFGBSA-N
MW248.39 g/mol
LogP2.41
Rot. Bonds7

About (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide

(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide (PubChem CID 51410709) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
PubChem CID51410709
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
SMILESCCCCC(CC)CO[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-15-12-7-8-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyQVNCMGGYBIYJIG-KIYNQFGBSA-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

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Related Compounds

(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
N-[2-(2-ethylhexoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55092912
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
1-(2-ethylhexoxy)-2-iodocycloheptane
CID 114773387
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
5-(2-ethylhexoxy)oxan-3-ol
CID 126614753
2-(2-ethylhexoxy)cyclohexan-1-amine
CID 43127678
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
[(2S,4S)-4-(2-ethylhexoxy)oxolan-2-yl]methanol
CID 126614766
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79638073
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide (CID 51410709) is (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide is CCCCC(CC)CO[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide?
The InChIKey is QVNCMGGYBIYJIG-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-5-6-11(4-2)9-15-12-7-8-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide?
(3S)-3-[(2R)-2-ethylhexoxy]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 (3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 51410709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).