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

C7H14OS2 — CID 601195

IUPAC1-(1,3-dithian-2-yl)propan-2-ol
SMILESCC(O)CC1SCCCS1
InChIInChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3
InChIKeyLRUPVPPUGNZMRJ-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.95
Rot. Bonds2

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

1-(1,3-dithian-2-yl)propan-2-ol (PubChem CID 601195) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)propan-2-ol
PubChem CID601195
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name1-(1,3-dithian-2-yl)propan-2-ol
SMILESCC(O)CC1SCCCS1
InChIInChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3
InChIKeyLRUPVPPUGNZMRJ-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-dithian-2-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrahydrothiopyran-3-ol
CID 90725
Tetrahydro-2H-thiopyran-4-ol
CID 576296
(2-Methyl[1,3]dithian-2-yl)methanol
CID 583620
3-(1,3-Dithian-2-yl)propan-1-ol
CID 10866916
2-(1-Hydroxybutyl)-2-methyl-1,3-dithian
CID 12476960
1,3-Dithian-5-ol
CID 285936
(1,3-Dithian-2-yl)methanol
CID 11240583
(alphaS)-alpha-Methyl-1,3-dithiane-2-ethanol
CID 11745201
2-(1,3-Dithian-2-yl)ethan-1-ol
CID 12778191
2-(2-Methyl-1,3-dithian-2-yl)ethanol
CID 14508431
1,4-Dithiane-2-methanol
CID 14743130
1,3-Dithiane-2,5-diol
CID 85761001

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)propan-2-ol (CID 601195) is 1-(1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)propan-2-ol is CC(O)CC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)propan-2-ol?
The InChIKey is LRUPVPPUGNZMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3.
What are the key properties of 1-(1,3-dithian-2-yl)propan-2-ol?
1-(1,3-dithian-2-yl)propan-2-ol has a molecular weight of 178.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 601195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).