3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol

C13H18O3S — CID 79683414

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1OCCc2ccccc21
InChIInChI=1S/C13H18O3S/c14-7-11(15)8-17-9-13-12-4-2-1-3-10(12)5-6-16-13/h1-4,11,13-15H,5-9H2
InChIKeyKGVMFGSKFWIDLU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.39
Rot. Bonds5

About 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol

3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79683414) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79683414
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCC1OCCc2ccccc21
InChIInChI=1S/C13H18O3S/c14-7-11(15)8-17-9-13-12-4-2-1-3-10(12)5-6-16-13/h1-4,11,13-15H,5-9H2
InChIKeyKGVMFGSKFWIDLU-UHFFFAOYSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
1-(3,4-dihydro-1H-isochromen-1-yl)-4-ethoxybutan-2-ol
CID 114983995
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-yl)-1-(2-iodophenyl)ethanol
CID 115809682
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(oxolan-2-yl)ethanol
CID 65331476
[3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)phenyl]methanol
CID 66348160
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135069
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115809561
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132060

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol (CID 79683414) is 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCC1OCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is KGVMFGSKFWIDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c14-7-11(15)8-17-9-13-12-4-2-1-3-10(12)5-6-16-13/h1-4,11,13-15H,5-9H2.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol?
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 254.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79683414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).