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

C12H16OS2 — CID 583621

IUPAC(2-methyl-1,3-dithian-2-yl)-phenylmethanol
SMILESCC1(C(O)c2ccccc2)SCCCS1
InChIInChI=1S/C12H16OS2/c1-12(14-8-5-9-15-12)11(13)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3
InChIKeyBZVZJQMZXYNOTI-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.31
Rot. Bonds2

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

(2-methyl-1,3-dithian-2-yl)-phenylmethanol (PubChem CID 583621) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (2-methyl-1,3-dithian-2-yl)-phenylmethanol.

Molecular Properties

Compound Name(2-methyl-1,3-dithian-2-yl)-phenylmethanol
PubChem CID583621
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name(2-methyl-1,3-dithian-2-yl)-phenylmethanol
SMILESCC1(C(O)c2ccccc2)SCCCS1
InChIInChI=1S/C12H16OS2/c1-12(14-8-5-9-15-12)11(13)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3
InChIKeyBZVZJQMZXYNOTI-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dithian-2-yl)-phenylmethanol?
The IUPAC name of (2-methyl-1,3-dithian-2-yl)-phenylmethanol (CID 583621) is (2-methyl-1,3-dithian-2-yl)-phenylmethanol.
What is the SMILES notation for (2-methyl-1,3-dithian-2-yl)-phenylmethanol?
The canonical SMILES for (2-methyl-1,3-dithian-2-yl)-phenylmethanol is CC1(C(O)c2ccccc2)SCCCS1.
What is the InChIKey of (2-methyl-1,3-dithian-2-yl)-phenylmethanol?
The InChIKey is BZVZJQMZXYNOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-12(14-8-5-9-15-12)11(13)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3.
What are the key properties of (2-methyl-1,3-dithian-2-yl)-phenylmethanol?
(2-methyl-1,3-dithian-2-yl)-phenylmethanol has a molecular weight of 240.39 g/mol, XLogP of 3.31, 2 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)-phenylmethanol is sourced from PubChem (CID 583621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).