3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol

C16H22O2S — CID 79951061

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O2S/c1-12-16(17,8-4-10-19-12)11-15-14-6-3-2-5-13(14)7-9-18-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3
InChIKeyXDGITLXRFRBESH-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.34
Rot. Bonds2

About 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol (PubChem CID 79951061) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
PubChem CID79951061
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)CC1OCCc2ccccc21
InChIInChI=1S/C16H22O2S/c1-12-16(17,8-4-10-19-12)11-15-14-6-3-2-5-13(14)7-9-18-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3
InChIKeyXDGITLXRFRBESH-UHFFFAOYSA-N
XLogP3.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
CID 79949074
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
CID 65081192
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 65086149
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
CID 114982635
3-amino-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclohexan-1-ol
CID 80561271
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
3-(furan-2-ylmethyl)-2-methylthian-3-ol
CID 83173054

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol (CID 79951061) is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol is CC1SCCCC1(O)CC1OCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol?
The InChIKey is XDGITLXRFRBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-16(17,8-4-10-19-12)11-15-14-6-3-2-5-13(14)7-9-18-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol?
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol has a molecular weight of 278.42 g/mol, XLogP of 3.34, 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)-2-methylthian-3-ol is sourced from PubChem (CID 79951061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).