2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol

C13H18O2S — CID 115659702

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCC1OCCc2ccccc21
InChIInChI=1S/C13H18O2S/c1-10(8-14)16-9-13-12-5-3-2-4-11(12)6-7-15-13/h2-5,10,13-14H,6-9H2,1H3
InChIKeyTZXWPSJUCJAVGR-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.41
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol

2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol (PubChem CID 115659702) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
PubChem CID115659702
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
SMILESCC(CO)SCC1OCCc2ccccc21
InChIInChI=1S/C13H18O2S/c1-10(8-14)16-9-13-12-5-3-2-4-11(12)6-7-15-13/h2-5,10,13-14H,6-9H2,1H3
InChIKeyTZXWPSJUCJAVGR-UHFFFAOYSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132060
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-ylsulfanylpropan-2-yl]hydrazine
CID 114984696
[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol
CID 66348160
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol (CID 115659702) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol is CC(CO)SCC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol?
The InChIKey is TZXWPSJUCJAVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(8-14)16-9-13-12-5-3-2-4-11(12)6-7-15-13/h2-5,10,13-14H,6-9H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol?
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol has a molecular weight of 238.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 115659702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).