1,4-dithian-2-yl-(3-methoxyphenyl)methanol

C12H16O2S2 — CID 79972446

IUPAC1,4-dithian-2-yl-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)C2CSCCS2)c1
InChIInChI=1S/C12H16O2S2/c1-14-10-4-2-3-9(7-10)12(13)11-8-15-5-6-16-11/h2-4,7,11-13H,5-6,8H2,1H3
InChIKeyNPISOFFICPXYOD-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.58
Rot. Bonds3

About 1,4-dithian-2-yl-(3-methoxyphenyl)methanol

1,4-dithian-2-yl-(3-methoxyphenyl)methanol (PubChem CID 79972446) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-methoxyphenyl)methanol.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-methoxyphenyl)methanol
PubChem CID79972446
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name1,4-dithian-2-yl-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)C2CSCCS2)c1
InChIInChI=1S/C12H16O2S2/c1-14-10-4-2-3-9(7-10)12(13)11-8-15-5-6-16-11/h2-4,7,11-13H,5-6,8H2,1H3
InChIKeyNPISOFFICPXYOD-UHFFFAOYSA-N
XLogP2.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
(5R)-5-[(S)-hydroxy-(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 135016515
(3-methoxyphenyl)-(thiolan-2-yl)methanamine
CID 80622358
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-methoxyphenyl)methanol
CID 106600926
1-(3-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 80626476
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
(3-methoxyphenyl)-[(2S)-piperidin-2-yl]methanol
CID 69187424
(4-ethylcyclohexyl)-(3-methoxyphenyl)methanol
CID 64749539
(2,3-difluorophenyl)-(1,4-dithian-2-yl)methanol
CID 79973241
1-(3-methoxyphenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299540

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-methoxyphenyl)methanol?
The IUPAC name of 1,4-dithian-2-yl-(3-methoxyphenyl)methanol (CID 79972446) is 1,4-dithian-2-yl-(3-methoxyphenyl)methanol.
What is the SMILES notation for 1,4-dithian-2-yl-(3-methoxyphenyl)methanol?
The canonical SMILES for 1,4-dithian-2-yl-(3-methoxyphenyl)methanol is COc1cccc(C(O)C2CSCCS2)c1.
What is the InChIKey of 1,4-dithian-2-yl-(3-methoxyphenyl)methanol?
The InChIKey is NPISOFFICPXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-14-10-4-2-3-9(7-10)12(13)11-8-15-5-6-16-11/h2-4,7,11-13H,5-6,8H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-methoxyphenyl)methanol?
1,4-dithian-2-yl-(3-methoxyphenyl)methanol has a molecular weight of 256.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-methoxyphenyl)methanol is sourced from PubChem (CID 79972446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).