(2,2-dimethyl-1,3-dithiolan-4-yl)methanol

C6H12OS2 — CID 21893

IUPAC(2,2-dimethyl-1,3-dithiolan-4-yl)methanol
SMILESCC1(C)SCC(CO)S1
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChIKeyMPNNLCONPWKVOX-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.56
Rot. Bonds1

About (2,2-dimethyl-1,3-dithiolan-4-yl)methanol

(2,2-dimethyl-1,3-dithiolan-4-yl)methanol (PubChem CID 21893) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dithiolan-4-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dithiolan-4-yl)methanol
PubChem CID21893
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(2,2-dimethyl-1,3-dithiolan-4-yl)methanol
SMILESCC1(C)SCC(CO)S1
InChIInChI=1S/C6H12OS2/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChIKeyMPNNLCONPWKVOX-UHFFFAOYSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dithiolan-4-yl)methanol?
The IUPAC name of (2,2-dimethyl-1,3-dithiolan-4-yl)methanol (CID 21893) is (2,2-dimethyl-1,3-dithiolan-4-yl)methanol.
What is the SMILES notation for (2,2-dimethyl-1,3-dithiolan-4-yl)methanol?
The canonical SMILES for (2,2-dimethyl-1,3-dithiolan-4-yl)methanol is CC1(C)SCC(CO)S1.
What is the InChIKey of (2,2-dimethyl-1,3-dithiolan-4-yl)methanol?
The InChIKey is MPNNLCONPWKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dithiolan-4-yl)methanol?
(2,2-dimethyl-1,3-dithiolan-4-yl)methanol has a molecular weight of 164.29 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dithiolan-4-yl)methanol is sourced from PubChem (CID 21893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).