(4-methyl-1,1-dioxothian-4-yl)methanol

C7H14O3S — CID 129107203

IUPAC(4-methyl-1,1-dioxothian-4-yl)methanol
SMILESCC1(CO)CCS(=O)(=O)CC1
InChIInChI=1S/C7H14O3S/c1-7(6-8)2-4-11(9,10)5-3-7/h8H,2-6H2,1H3
InChIKeyZIXRSFCELWTTCY-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.19
Rot. Bonds1

About (4-methyl-1,1-dioxothian-4-yl)methanol

(4-methyl-1,1-dioxothian-4-yl)methanol (PubChem CID 129107203) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (4-methyl-1,1-dioxothian-4-yl)methanol.

Molecular Properties

Compound Name(4-methyl-1,1-dioxothian-4-yl)methanol
PubChem CID129107203
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(4-methyl-1,1-dioxothian-4-yl)methanol
SMILESCC1(CO)CCS(=O)(=O)CC1
InChIInChI=1S/C7H14O3S/c1-7(6-8)2-4-11(9,10)5-3-7/h8H,2-6H2,1H3
InChIKeyZIXRSFCELWTTCY-UHFFFAOYSA-N
XLogP0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylcyclododecyl)methanol
CID 70130772
4-methyl-1,1-dioxothian-4-ol
CID 58387715
(4-fluoro-1,1-dioxothian-4-yl)methanol
CID 126845686
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
CID 82237024
1-methylcyclohexane-1-carboxylic acid;(1-methylcyclohexyl)methanol
CID 157371740
4-methyl-1,1-dioxothian-4-amine
CID 58641892
(1,4-dimethylpiperidin-4-yl)methanol;ethane
CID 142863096
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
(4-methylpiperidin-4-yl)methanol
CID 22507737
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxothian-4-yl)methanol?
The IUPAC name of (4-methyl-1,1-dioxothian-4-yl)methanol (CID 129107203) is (4-methyl-1,1-dioxothian-4-yl)methanol.
What is the SMILES notation for (4-methyl-1,1-dioxothian-4-yl)methanol?
The canonical SMILES for (4-methyl-1,1-dioxothian-4-yl)methanol is CC1(CO)CCS(=O)(=O)CC1.
What is the InChIKey of (4-methyl-1,1-dioxothian-4-yl)methanol?
The InChIKey is ZIXRSFCELWTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(6-8)2-4-11(9,10)5-3-7/h8H,2-6H2,1H3.
What are the key properties of (4-methyl-1,1-dioxothian-4-yl)methanol?
(4-methyl-1,1-dioxothian-4-yl)methanol has a molecular weight of 178.25 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxothian-4-yl)methanol is sourced from PubChem (CID 129107203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).