2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate

C12H22O3S — CID 118437130

IUPAC2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
SMILESCC(=O)OCCC1(C)CCC(C(C)(C)O)S1
InChIInChI=1S/C12H22O3S/c1-9(13)15-8-7-12(4)6-5-10(16-12)11(2,3)14/h10,14H,5-8H2,1-4H3
InChIKeyYICJRPXETGJIOD-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.36
Rot. Bonds4

About 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate

2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate (PubChem CID 118437130) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
PubChem CID118437130
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
SMILESCC(=O)OCCC1(C)CCC(C(C)(C)O)S1
InChIInChI=1S/C12H22O3S/c1-9(13)15-8-7-12(4)6-5-10(16-12)11(2,3)14/h10,14H,5-8H2,1-4H3
InChIKeyYICJRPXETGJIOD-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 126994402
2-(1-methylcyclohexyl)ethyl acetate
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2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
CID 11064447
2-(2-methyl-5-prop-1-en-2-yl-3H-thiophen-2-yl)ethyl acetate
CID 118447677
5-(1-tert-butylcyclopropyl)pentyl acetate
CID 138647470
[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate
CID 134830529
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate
CID 138965470
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate
CID 123721103
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate (CID 118437130) is 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate is CC(=O)OCCC1(C)CCC(C(C)(C)O)S1.
What is the InChIKey of 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate?
The InChIKey is YICJRPXETGJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-9(13)15-8-7-12(4)6-5-10(16-12)11(2,3)14/h10,14H,5-8H2,1-4H3.
What are the key properties of 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate?
2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate has a molecular weight of 246.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate is sourced from PubChem (CID 118437130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).