2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol

C8H16O2S2 — CID 134994563

IUPAC2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol
SMILESCC(C)(CO)C1SCCCS1=O
InChIInChI=1S/C8H16O2S2/c1-8(2,6-9)7-11-4-3-5-12(7)10/h7,9H,3-6H2,1-2H3
InChIKeyAWHCBUYCPHWWAC-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.22
Rot. Bonds2

About 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol

2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol (PubChem CID 134994563) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol
PubChem CID134994563
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol
SMILESCC(C)(CO)C1SCCCS1=O
InChIInChI=1S/C8H16O2S2/c1-8(2,6-9)7-11-4-3-5-12(7)10/h7,9H,3-6H2,1-2H3
InChIKeyAWHCBUYCPHWWAC-UHFFFAOYSA-N
XLogP1.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-Dithian-2-yl)-2-methylpropan-1-ol
CID 15441852
(2-Tert-butyl-1,3-dithian-5-yl)methanol
CID 303706
[5-(Hydroxymethyl)-2,5-dimethyl-1,4-dithian-2-yl]methanol
CID 22237268
[5-(Hydroxymethyl)-2-methyl-1,3-dithian-5-yl]methanol
CID 59848134
3-(2,2-Dimethylpropylsulfonyl)propan-1-ol
CID 89465932
1-(2-Methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol
CID 5246946
1-Butanol, 4-[(1,1-dimethylethyl)sulfinyl]-
CID 12300966
3-Tert-butylsulfinylbutan-1-ol
CID 12300969
3,3,6,6-Tetramethyl-1,4-dithiane-2,5-diol
CID 12664295
2-(Butylsulfanyl)-3-(butylsulfinyl)-1-propanol
CID 13284990
(2S)-2-butylsulfanyl-3-[(S)-butylsulfinyl]propan-1-ol
CID 25557469
(2R)-2-butylsulfanyl-3-[(S)-butylsulfinyl]propan-1-ol
CID 25557479

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol?
The IUPAC name of 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol (CID 134994563) is 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol.
What is the SMILES notation for 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol?
The canonical SMILES for 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol is CC(C)(CO)C1SCCCS1=O.
What is the InChIKey of 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol?
The InChIKey is AWHCBUYCPHWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-8(2,6-9)7-11-4-3-5-12(7)10/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol?
2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol has a molecular weight of 208.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-oxo-1,3-dithian-2-yl)propan-1-ol is sourced from PubChem (CID 134994563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).