3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol

C14H18O2S — CID 79949074

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
SMILESOC1(CC2OCCc3ccccc32)CCSC1
InChIInChI=1S/C14H18O2S/c15-14(6-8-17-10-14)9-13-12-4-2-1-3-11(12)5-7-16-13/h1-4,13,15H,5-10H2
InChIKeyUSDGKJJKTHIOKU-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.56
Rot. Bonds2

About 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol (PubChem CID 79949074) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
PubChem CID79949074
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
SMILESOC1(CC2OCCc3ccccc32)CCSC1
InChIInChI=1S/C14H18O2S/c15-14(6-8-17-10-14)9-13-12-4-2-1-3-11(12)5-7-16-13/h1-4,13,15H,5-10H2
InChIKeyUSDGKJJKTHIOKU-UHFFFAOYSA-N
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol (CID 79949074) is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol is OC1(CC2OCCc3ccccc32)CCSC1.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol?
The InChIKey is USDGKJJKTHIOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(6-8-17-10-14)9-13-12-4-2-1-3-11(12)5-7-16-13/h1-4,13,15H,5-10H2.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol?
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol has a molecular weight of 250.36 g/mol, XLogP of 2.56, 2 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-ylmethyl)thiolan-3-ol is sourced from PubChem (CID 79949074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).