[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol

C17H18O2S — CID 66348160

IUPAC[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol
SMILESOCc1cccc(SCC2OCCc3ccccc32)c1
InChIInChI=1S/C17H18O2S/c18-11-13-4-3-6-15(10-13)20-12-17-16-7-2-1-5-14(16)8-9-19-17/h1-7,10,17-18H,8-9,11-12H2
InChIKeyYZXDJMZJQFJCNF-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.59
Rot. Bonds4

About [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol

[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol (PubChem CID 66348160) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol
PubChem CID66348160
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol
SMILESOCc1cccc(SCC2OCCc3ccccc32)c1
InChIInChI=1S/C17H18O2S/c18-11-13-4-3-6-15(10-13)20-12-17-16-7-2-1-5-14(16)8-9-19-17/h1-7,10,17-18H,8-9,11-12H2
InChIKeyYZXDJMZJQFJCNF-UHFFFAOYSA-N
XLogP3.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
5-[[3-(hydroxymethyl)phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one
CID 66348944
N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
CID 138551050
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(3-nitrophenyl)methyl]azanium
CID 6944476
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-methylsulfanylphenyl)ethanamine
CID 114983745
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol?
The IUPAC name of [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol (CID 66348160) is [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol.
What is the SMILES notation for [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol?
The canonical SMILES for [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol is OCc1cccc(SCC2OCCc3ccccc32)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol?
The InChIKey is YZXDJMZJQFJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c18-11-13-4-3-6-15(10-13)20-12-17-16-7-2-1-5-14(16)8-9-19-17/h1-7,10,17-18H,8-9,11-12H2.
What are the key properties of [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol?
[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol has a molecular weight of 286.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 66348160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).