4-(3,3-diethoxypropylsulfanyl)oxane

C12H24O3S — CID 63630320

IUPAC4-(3,3-diethoxypropylsulfanyl)oxane
SMILESCCOC(CCSC1CCOCC1)OCC
InChIInChI=1S/C12H24O3S/c1-3-14-12(15-4-2)7-10-16-11-5-8-13-9-6-11/h11-12H,3-10H2,1-2H3
InChIKeyMYOSSIMOIGQZAF-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.69
Rot. Bonds8

About 4-(3,3-diethoxypropylsulfanyl)oxane

4-(3,3-diethoxypropylsulfanyl)oxane (PubChem CID 63630320) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(3,3-diethoxypropylsulfanyl)oxane.

Molecular Properties

Compound Name4-(3,3-diethoxypropylsulfanyl)oxane
PubChem CID63630320
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name4-(3,3-diethoxypropylsulfanyl)oxane
SMILESCCOC(CCSC1CCOCC1)OCC
InChIInChI=1S/C12H24O3S/c1-3-14-12(15-4-2)7-10-16-11-5-8-13-9-6-11/h11-12H,3-10H2,1-2H3
InChIKeyMYOSSIMOIGQZAF-UHFFFAOYSA-N
XLogP2.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane
CID 63629815
4-(2,2-dimethoxyethylsulfanyl)oxane
CID 66222578
3,3-diethoxy-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine
CID 63712799
4-(2,2-diethoxyethoxy)oxane
CID 63627894
N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 62991941
1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol
CID 63987628
N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine
CID 62990893
N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine
CID 62991609
N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine
CID 62989640
4-(oxan-4-ylsulfanyl)butanenitrile
CID 62995537
2-ethoxy-4-(oxetan-3-ylsulfanyl)butanoic acid
CID 79325904
2-ethoxy-1-(oxan-4-yl)butan-1-ol
CID 116711020

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropylsulfanyl)oxane?
The IUPAC name of 4-(3,3-diethoxypropylsulfanyl)oxane (CID 63630320) is 4-(3,3-diethoxypropylsulfanyl)oxane.
What is the SMILES notation for 4-(3,3-diethoxypropylsulfanyl)oxane?
The canonical SMILES for 4-(3,3-diethoxypropylsulfanyl)oxane is CCOC(CCSC1CCOCC1)OCC.
What is the InChIKey of 4-(3,3-diethoxypropylsulfanyl)oxane?
The InChIKey is MYOSSIMOIGQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-14-12(15-4-2)7-10-16-11-5-8-13-9-6-11/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-(3,3-diethoxypropylsulfanyl)oxane?
4-(3,3-diethoxypropylsulfanyl)oxane has a molecular weight of 248.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropylsulfanyl)oxane is sourced from PubChem (CID 63630320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).