2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione

C15H17NO3S — CID 164880819

IUPAC2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCc1ccc2c(=S)n([C@H]3CC(O)C(CO)O3)ccc2c1
InChIInChI=1S/C15H17NO3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)20)14-7-12(18)13(8-17)19-14/h2-6,12-14,17-18H,7-8H2,1H3/t12?,13?,14-/m1/s1
InChIKeyISOKBQJGUJTDAE-JXQTWKCFSA-N
MW291.37 g/mol
LogP2.32
Rot. Bonds2

About 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione

2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione (PubChem CID 164880819) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione.

Molecular Properties

Compound Name2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione
PubChem CID164880819
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCc1ccc2c(=S)n([C@H]3CC(O)C(CO)O3)ccc2c1
InChIInChI=1S/C15H17NO3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)20)14-7-12(18)13(8-17)19-14/h2-6,12-14,17-18H,7-8H2,1H3/t12?,13?,14-/m1/s1
InChIKeyISOKBQJGUJTDAE-JXQTWKCFSA-N
XLogP2.32
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R)-4-amino-5-(methoxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione;ethane
CID 168962156
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylthieno[2,3-c]pyridine-7-thione
CID 146330294
2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione
CID 163817319
3-hydroxy-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyridine-4-thione
CID 58776098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
5-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[1,3]thiazolo[5,4-c]pyridine-4-thione
CID 156737100
ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione
CID 153337429
3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 91560968
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione?
The IUPAC name of 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione (CID 164880819) is 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione.
What is the SMILES notation for 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione?
The canonical SMILES for 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione is Cc1ccc2c(=S)n([C@H]3CC(O)C(CO)O3)ccc2c1.
What is the InChIKey of 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione?
The InChIKey is ISOKBQJGUJTDAE-JXQTWKCFSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)20)14-7-12(18)13(8-17)19-14/h2-6,12-14,17-18H,7-8H2,1H3/t12?,13?,14-/m1/s1.
What are the key properties of 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione?
2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione has a molecular weight of 291.37 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylisoquinoline-1-thione is sourced from PubChem (CID 164880819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).