[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol

C16H20OS4 — CID 14508421

IUPAC[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)C1(C=C2SCCCS2)SCCCS1
InChIInChI=1S/C16H20OS4/c17-15(13-6-2-1-3-7-13)16(20-10-5-11-21-16)12-14-18-8-4-9-19-14/h1-3,6-7,12,15,17H,4-5,8-11H2
InChIKeyHBLQCXHPNCPCCE-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.00
Rot. Bonds3

About [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol

[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol (PubChem CID 14508421) has the molecular formula C16H20OS4 and a molecular weight of 356.60 g/mol. Its IUPAC name is [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
PubChem CID14508421
Molecular FormulaC16H20OS4
Molecular Weight356.60 g/mol
Exact Mass356.04
IUPAC Name[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)C1(C=C2SCCCS2)SCCCS1
InChIInChI=1S/C16H20OS4/c17-15(13-6-2-1-3-7-13)16(20-10-5-11-21-16)12-14-18-8-4-9-19-14/h1-3,6-7,12,15,17H,4-5,8-11H2
InChIKeyHBLQCXHPNCPCCE-UHFFFAOYSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 375102
3,4-dihydro-1H-2-benzothiopyran-4-ol
CID 319249
(4R)-3,4-dihydro-2H-1-benzothiopyran-4-ol
CID 7812615
(2S,4R,6S)-2-(ethylsulfanylmethyl)-6-methyl-4-phenyloxan-4-ol
CID 46223819
1-Phenyl-2-sulfanylethan-1-ol
CID 12048614
1-Phenyl-2-(methylthio)ethanol
CID 3014579
2-(Dodecylsulfinyl)-1-phenylethanol
CID 3660327
2-(1,3-Dithian-2-yl)-1-phenylethanol
CID 358342
(4S)-3,4-dihydro-2H-1-benzothiopyran-4-ol
CID 8001140
alpha,alpha-Diphenyl-1,3-dithiane-2-methanol
CID 11109443
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol?
The IUPAC name of [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol (CID 14508421) is [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol.
What is the SMILES notation for [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol?
The canonical SMILES for [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol is OC(c1ccccc1)C1(C=C2SCCCS2)SCCCS1.
What is the InChIKey of [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol?
The InChIKey is HBLQCXHPNCPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS4/c17-15(13-6-2-1-3-7-13)16(20-10-5-11-21-16)12-14-18-8-4-9-19-14/h1-3,6-7,12,15,17H,4-5,8-11H2.
What are the key properties of [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol?
[2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol has a molecular weight of 356.60 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol is sourced from PubChem (CID 14508421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).