2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol

C6H12OS2 — CID 53230318

IUPAC2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol
SMILESCC1(CCS)OCCS1
InChIInChI=1S/C6H12OS2/c1-6(2-4-8)7-3-5-9-6/h8H,2-5H2,1H3
InChIKeyVWBCXQCUAVKPLS-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.79
Rot. Bonds2

About 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol

2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol (PubChem CID 53230318) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol
PubChem CID53230318
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol
SMILESCC1(CCS)OCCS1
InChIInChI=1S/C6H12OS2/c1-6(2-4-8)7-3-5-9-6/h8H,2-5H2,1H3
InChIKeyVWBCXQCUAVKPLS-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.79
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-tert-butyl-2-methyl-1,3-oxathiolane
CID 637784
2-propyl-1,3-oxathiolane-2-carboxylic acid
CID 174267361
1-(2-methyl-1,3-oxathiolan-2-yl)butan-1-one
CID 15304207
2-(2-propyl-1,3-oxathiolan-2-yl)butan-2-ol
CID 15304220
(2,3,4,5,6-pentachlorophenyl)methyl 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylate
CID 88785083
(5R,9R)-9-methyl-1-oxa-4-thiaspiro[4.4]nonan-9-ol
CID 15370555
1-(2-ethyl-1,3-oxathiolan-2-yl)propan-1-ol
CID 15304225
2-(4-bromophenyl)-2-methyl-1,3-oxathiolane
CID 548298
(2-methyloxiran-2-yl)methanethiol
CID 141439358
2,2-dimethyl-1,4-oxathian-3-ol
CID 58183622
S-(2-methyl-1,4-oxathian-2-yl)thiohydroxylamine
CID 174567821
8-methyl-1-oxa-4-thiaspiro[4.5]decane
CID 12954650

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol?
The IUPAC name of 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol (CID 53230318) is 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol.
What is the SMILES notation for 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol?
The canonical SMILES for 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol is CC1(CCS)OCCS1.
What is the InChIKey of 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol?
The InChIKey is VWBCXQCUAVKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-6(2-4-8)7-3-5-9-6/h8H,2-5H2,1H3.
What are the key properties of 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol?
2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol has a molecular weight of 164.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol is sourced from PubChem (CID 53230318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).