[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol

C10H12OS — CID 129369937

IUPAC[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
SMILESSC[C@@H]1OCCc2ccccc21
InChIInChI=1S/C10H12OS/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10,12H,5-7H2/t10-/m0/s1
InChIKeyJGJPHYWSLJHCDL-JTQLQIEISA-N
MW180.27 g/mol
LogP2.23
Rot. Bonds1

About [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol

[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol (PubChem CID 129369937) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol.

Molecular Properties

Compound Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
PubChem CID129369937
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
SMILESSC[C@@H]1OCCc2ccccc21
InChIInChI=1S/C10H12OS/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10,12H,5-7H2/t10-/m0/s1
InChIKeyJGJPHYWSLJHCDL-JTQLQIEISA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
CID 755342
N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
CID 138551050
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol?
The IUPAC name of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol (CID 129369937) is [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol.
What is the SMILES notation for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol?
The canonical SMILES for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol is SC[C@@H]1OCCc2ccccc21.
What is the InChIKey of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol?
The InChIKey is JGJPHYWSLJHCDL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12OS/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10,12H,5-7H2/t10-/m0/s1.
What are the key properties of [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol?
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol has a molecular weight of 180.27 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol is sourced from PubChem (CID 129369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).