3-butyl-2-methyl-1,1-dioxothiolan-3-ol

C9H18O3S — CID 130681682

IUPAC3-butyl-2-methyl-1,1-dioxothiolan-3-ol
SMILESCCCCC1(O)CCS(=O)(=O)C1C
InChIInChI=1S/C9H18O3S/c1-3-4-5-9(10)6-7-13(11,12)8(9)2/h8,10H,3-7H2,1-2H3
InChIKeyMENYNDKQGSTYNM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.11
Rot. Bonds3

About 3-butyl-2-methyl-1,1-dioxothiolan-3-ol

3-butyl-2-methyl-1,1-dioxothiolan-3-ol (PubChem CID 130681682) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-butyl-2-methyl-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-butyl-2-methyl-1,1-dioxothiolan-3-ol
PubChem CID130681682
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-butyl-2-methyl-1,1-dioxothiolan-3-ol
SMILESCCCCC1(O)CCS(=O)(=O)C1C
InChIInChI=1S/C9H18O3S/c1-3-4-5-9(10)6-7-13(11,12)8(9)2/h8,10H,3-7H2,1-2H3
InChIKeyMENYNDKQGSTYNM-UHFFFAOYSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82718796
4-butyloxan-4-ol
CID 65145508
2,4,4-trimethyl-1-octylcyclohexan-1-ol
CID 81315445
2-ethyl-1-nonylcyclohexan-1-ol
CID 65149326
2-tert-butyl-1-pentylcyclohexan-1-ol
CID 65147794
2-methoxy-1-pentylcyclohexan-1-ol
CID 106873594
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
4-butyl-1-methylpiperidin-4-ol;ethane
CID 171492369
2-ethyl-1-hexylcyclopropan-1-ol
CID 85299282
1-butyl-2-[[2-(dimethylamino)phenyl]methyl]cyclohexan-1-ol
CID 22447895

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-butyl-2-methyl-1,1-dioxothiolan-3-ol (CID 130681682) is 3-butyl-2-methyl-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-butyl-2-methyl-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-butyl-2-methyl-1,1-dioxothiolan-3-ol is CCCCC1(O)CCS(=O)(=O)C1C.
What is the InChIKey of 3-butyl-2-methyl-1,1-dioxothiolan-3-ol?
The InChIKey is MENYNDKQGSTYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-4-5-9(10)6-7-13(11,12)8(9)2/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-butyl-2-methyl-1,1-dioxothiolan-3-ol?
3-butyl-2-methyl-1,1-dioxothiolan-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 130681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).