1,3-Dithian-2-yl(phenyl)methanol

C11H14OS2 — CID 11031572

IUPAC1,3-dithian-2-yl(phenyl)methanol
SMILESC1CSC(SC1)C(C2=CC=CC=C2)O
InChIInChI=1S/C11H14OS2/c12-10(9-5-2-1-3-6-9)11-13-7-4-8-14-11/h1-3,5-6,10-12H,4,7-8H2
InChIKeyBBPGYLPEDPNIFS-UHFFFAOYSA-N
MW226.40 g/mol
LogP2.70
Rot. Bonds2

About 1,3-Dithian-2-yl(phenyl)methanol

1,3-Dithian-2-yl(phenyl)methanol (PubChem CID 11031572) has the molecular formula C11H14OS2 and a molecular weight of 226.40 g/mol. Its IUPAC name is 1,3-dithian-2-yl(phenyl)methanol.

Molecular Properties

Compound Name1,3-Dithian-2-yl(phenyl)methanol
PubChem CID11031572
Molecular FormulaC11H14OS2
Molecular Weight226.40 g/mol
Exact Mass226.05
IUPAC Name1,3-dithian-2-yl(phenyl)methanol
SMILESC1CSC(SC1)C(C2=CC=CC=C2)O
InChIInChI=1S/C11H14OS2/c12-10(9-5-2-1-3-6-9)11-13-7-4-8-14-11/h1-3,5-6,10-12H,4,7-8H2
InChIKeyBBPGYLPEDPNIFS-UHFFFAOYSA-N
XLogP2.70
TPSA70.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity163

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-Dithian-2-yl(phenyl)methanol?
The IUPAC name of 1,3-Dithian-2-yl(phenyl)methanol (CID 11031572) is 1,3-dithian-2-yl(phenyl)methanol.
What is the SMILES notation for 1,3-Dithian-2-yl(phenyl)methanol?
The canonical SMILES for 1,3-Dithian-2-yl(phenyl)methanol is C1CSC(SC1)C(C2=CC=CC=C2)O.
What is the InChIKey of 1,3-Dithian-2-yl(phenyl)methanol?
The InChIKey is BBPGYLPEDPNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c12-10(9-5-2-1-3-6-9)11-13-7-4-8-14-11/h1-3,5-6,10-12H,4,7-8H2.
What are the key properties of 1,3-Dithian-2-yl(phenyl)methanol?
1,3-Dithian-2-yl(phenyl)methanol has a molecular weight of 226.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Dithian-2-yl(phenyl)methanol is sourced from PubChem (CID 11031572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).