1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol

C8H16O2S — CID 147288645

IUPAC1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol
SMILESCCC(S)C1(C)OCC(C)O1
InChIInChI=1S/C8H16O2S/c1-4-7(11)8(3)9-5-6(2)10-8/h6-7,11H,4-5H2,1-3H3
InChIKeyCTSZBLWTNCMCLT-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.85
Rot. Bonds2

About 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol

1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol (PubChem CID 147288645) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol
PubChem CID147288645
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol
SMILESCCC(S)C1(C)OCC(C)O1
InChIInChI=1S/C8H16O2S/c1-4-7(11)8(3)9-5-6(2)10-8/h6-7,11H,4-5H2,1-3H3
InChIKeyCTSZBLWTNCMCLT-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,4-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 155082762
1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethoxy-diethoxy-ethylsilane
CID 141063946
8-butan-2-yl-3-methyl-1,4-dioxaspiro[4.5]decane
CID 163456657
1-(2,4-dimethyl-1,3-dioxolan-2-yl)propan-1-one
CID 175532850
2-(dichloromethyl)-4-ethyl-2-methyl-1,3-dioxolane
CID 19812557
(2-butan-2-yl-2-methyl-1,3-dioxolan-4-yl)methanamine
CID 130511719
2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetohydrazide
CID 4203891
2-but-2-en-2-yl-2,4-dimethyl-1,3-dioxolane
CID 69112241
2,4-dimethyl-1,3-dioxolane-2-carboxylic acid;hydrofluoride
CID 146547924
2-ethyl-4-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane
CID 77335045
5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane
CID 89076533
6-(2,4-dimethyl-1,3-dioxolan-2-yl)hexanoic acid
CID 174901401

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol?
The IUPAC name of 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol (CID 147288645) is 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol.
What is the SMILES notation for 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol?
The canonical SMILES for 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol is CCC(S)C1(C)OCC(C)O1.
What is the InChIKey of 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol?
The InChIKey is CTSZBLWTNCMCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-7(11)8(3)9-5-6(2)10-8/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol?
1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol has a molecular weight of 176.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,3-dioxolan-2-yl)propane-1-thiol is sourced from PubChem (CID 147288645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).