1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol

C12H24O3S — CID 101161285

IUPAC1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
SMILESCCCC(C)CC1CCC(C(C)O)S1(=O)=O
InChIInChI=1S/C12H24O3S/c1-4-5-9(2)8-11-6-7-12(10(3)13)16(11,14)15/h9-13H,4-8H2,1-3H3
InChIKeyHQTIKMGUPCHBEZ-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.14
Rot. Bonds5

About 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol

1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol (PubChem CID 101161285) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
PubChem CID101161285
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
SMILESCCCC(C)CC1CCC(C(C)O)S1(=O)=O
InChIInChI=1S/C12H24O3S/c1-4-5-9(2)8-11-6-7-12(10(3)13)16(11,14)15/h9-13H,4-8H2,1-3H3
InChIKeyHQTIKMGUPCHBEZ-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol
CID 154699694
(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905422
(8R)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905681
[(2S,3S,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
CID 134926539
[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
CID 134994631
4-Ethylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-ol
CID 105101776
1-(1,1-Dioxothiolan-3-yl)-5,5,5-trifluoropentan-2-ol
CID 105104651
4-(1,1-Dioxothiolan-3-yl)-3-fluorobutan-2-ol
CID 105464112
4-(1,1-Dioxothian-3-yl)-3-fluorobutan-2-ol
CID 105482103
4-(1,1-Dioxothiolan-3-yl)-3,3-difluorobutan-2-ol
CID 105485478
1-(1,1-Dioxothiolan-3-yl)-6,6,6-trifluorohexan-2-ol
CID 113682976
1-(3,3-Difluorocyclopentyl)-4-ethylsulfonylbutan-1-ol
CID 114215860

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol?
The IUPAC name of 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol (CID 101161285) is 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol.
What is the SMILES notation for 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol?
The canonical SMILES for 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol is CCCC(C)CC1CCC(C(C)O)S1(=O)=O.
What is the InChIKey of 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol?
The InChIKey is HQTIKMGUPCHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-5-9(2)8-11-6-7-12(10(3)13)16(11,14)15/h9-13H,4-8H2,1-3H3.
What are the key properties of 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol?
1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol has a molecular weight of 248.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpentyl)-1,1-dioxothiolan-2-yl]ethanol is sourced from PubChem (CID 101161285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).