2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one

C8H14O2S — CID 139877740

IUPAC2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
SMILESCCCC1(C)OC(=O)C(C)S1
InChIInChI=1S/C8H14O2S/c1-4-5-8(3)10-7(9)6(2)11-8/h6H,4-5H2,1-3H3
InChIKeyNPCBYOXVZZMSLY-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.18
Rot. Bonds2

About 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one

2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one (PubChem CID 139877740) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
PubChem CID139877740
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
SMILESCCCC1(C)OC(=O)C(C)S1
InChIInChI=1S/C8H14O2S/c1-4-5-8(3)10-7(9)6(2)11-8/h6H,4-5H2,1-3H3
InChIKeyNPCBYOXVZZMSLY-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
CID 139877751
2,4-dimethyl-5-oxo-1,3-oxathiolane-2-carboxylic acid
CID 23262139
3-amino-5,5-dipropyloxolan-2-one
CID 14320934
3,5-dimethyl-5-propyloxan-2-one
CID 89207974
3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
CID 21402914
3-ethyl-2,5-dimethyl-2-propylimidazolidin-4-one
CID 126989870
4,4-diethyl-3-methyloxetan-2-one
CID 10997137
2,4-dimethyl-2-propylbicyclo[1.1.0]butane
CID 91359632
4-methyl-2-nonyl-1,3-oxathiolan-5-one
CID 139877746
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one (CID 139877740) is 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one is CCCC1(C)OC(=O)C(C)S1.
What is the InChIKey of 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one?
The InChIKey is NPCBYOXVZZMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-5-8(3)10-7(9)6(2)11-8/h6H,4-5H2,1-3H3.
What are the key properties of 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one?
2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one has a molecular weight of 174.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139877740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).