(2-methyl-1,3-dithian-2-yl)methanol

C6H12OS2 — CID 583620

IUPAC(2-methyl-1,3-dithian-2-yl)methanol
SMILESCC1(CO)SCCCS1
InChIInChI=1S/C6H12OS2/c1-6(5-7)8-3-2-4-9-6/h7H,2-5H2,1H3
InChIKeyORWHLVHMJUWPLY-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.57
Rot. Bonds1

About (2-methyl-1,3-dithian-2-yl)methanol

(2-methyl-1,3-dithian-2-yl)methanol (PubChem CID 583620) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (2-methyl-1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name(2-methyl-1,3-dithian-2-yl)methanol
PubChem CID583620
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(2-methyl-1,3-dithian-2-yl)methanol
SMILESCC1(CO)SCCCS1
InChIInChI=1S/C6H12OS2/c1-6(5-7)8-3-2-4-9-6/h7H,2-5H2,1H3
InChIKeyORWHLVHMJUWPLY-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

gamma-Hydroxypropyl ethyl sulfide
CID 87762
(2,2-Dimethyl-1,3-dithiolan-4-yl)methanol
CID 21893
1,3-Bis(methylthio)-1-propanol
CID 12644185
1-Propanol, 2,3-bis-(methylthio)
CID 524105
1-[1,3]Dithian-2-ylpropan-2-ol
CID 601195
3-(1,3-Dithian-2-yl)propan-1-ol
CID 10866916
2-Sulfanyl-3-(2-sulfanylpropylsulfanyl)propan-1-ol
CID 474217
(2-Methyl-1,3-dithiolan-4-yl)methanol
CID 474292
(1,3-Dithian-2-yl)methanol
CID 11240583
1,3-Dithian-5-ylmethanol
CID 11593461
(alphaS)-alpha-Methyl-1,3-dithiane-2-ethanol
CID 11745201
2-(1,3-Dithian-2-yl)ethan-1-ol
CID 12778191

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dithian-2-yl)methanol?
The IUPAC name of (2-methyl-1,3-dithian-2-yl)methanol (CID 583620) is (2-methyl-1,3-dithian-2-yl)methanol.
What is the SMILES notation for (2-methyl-1,3-dithian-2-yl)methanol?
The canonical SMILES for (2-methyl-1,3-dithian-2-yl)methanol is CC1(CO)SCCCS1.
What is the InChIKey of (2-methyl-1,3-dithian-2-yl)methanol?
The InChIKey is ORWHLVHMJUWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-6(5-7)8-3-2-4-9-6/h7H,2-5H2,1H3.
What are the key properties of (2-methyl-1,3-dithian-2-yl)methanol?
(2-methyl-1,3-dithian-2-yl)methanol has a molecular weight of 164.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dithian-2-yl)methanol is sourced from PubChem (CID 583620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).