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

C7H14OS2 — CID 11745201

IUPAC(2S)-1-(1,3-dithian-2-yl)propan-2-ol
SMILESC[C@H](O)CC1SCCCS1
InChIInChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3/t6-/m0/s1
InChIKeyLRUPVPPUGNZMRJ-LURJTMIESA-N
MW178.32 g/mol
LogP1.95
Rot. Bonds2

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

(2S)-1-(1,3-dithian-2-yl)propan-2-ol (PubChem CID 11745201) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is (2S)-1-(1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-dithian-2-yl)propan-2-ol
PubChem CID11745201
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name(2S)-1-(1,3-dithian-2-yl)propan-2-ol
SMILESC[C@H](O)CC1SCCCS1
InChIInChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3/t6-/m0/s1
InChIKeyLRUPVPPUGNZMRJ-LURJTMIESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-dithian-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1,3-dithian-2-yl)propan-2-ol (CID 11745201) is (2S)-1-(1,3-dithian-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-dithian-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-dithian-2-yl)propan-2-ol is C[C@H](O)CC1SCCCS1.
What is the InChIKey of (2S)-1-(1,3-dithian-2-yl)propan-2-ol?
The InChIKey is LRUPVPPUGNZMRJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(8)5-7-9-3-2-4-10-7/h6-8H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(1,3-dithian-2-yl)propan-2-ol?
(2S)-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 (2S)-1-(1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 11745201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).