2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol

C15H20N2O3S — CID 66025406

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol
SMILESCn1nc(CC(CO)C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-17-15-5-3-2-4-13(15)14(16-17)8-12(9-18)11-6-7-21(19,20)10-11/h2-5,11-12,18H,6-10H2,1H3
InChIKeyMJPNQQPJJHUNEB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.16
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol

2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol (PubChem CID 66025406) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol
PubChem CID66025406
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol
SMILESCn1nc(CC(CO)C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-17-15-5-3-2-4-13(15)14(16-17)8-12(9-18)11-6-7-21(19,20)10-11/h2-5,11-12,18H,6-10H2,1H3
InChIKeyMJPNQQPJJHUNEB-UHFFFAOYSA-N
XLogP1.16
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylindazol-3-yl)ethanamine
CID 115336622
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
3-(1-cyclopentylpyrazol-3-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66025176
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429
3-(cyclopropylmethyl)-1-methylindazole
CID 142276732
N-[3-methyl-4-(1-methylindazol-3-yl)butyl]cyclopropanamine
CID 81018955
1-(2,2-dimethylcyclohexyl)-2-(1-methylindazol-3-yl)ethanol
CID 107192548
1,1-dicyclopropyl-N-[(1-methylindazol-3-yl)methyl]methanamine
CID 63001612
1-[1-hydroxy-2-(1-methylindazol-3-yl)ethyl]cycloheptan-1-ol
CID 103452206
3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
CID 83137512
N-methyl-N-[(1-methylindazol-3-yl)methyl]hydroxylamine
CID 82604100

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol (CID 66025406) is 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol is Cn1nc(CC(CO)C2CCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol?
The InChIKey is MJPNQQPJJHUNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-17-15-5-3-2-4-13(15)14(16-17)8-12(9-18)11-6-7-21(19,20)10-11/h2-5,11-12,18H,6-10H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol?
2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol has a molecular weight of 308.40 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(1-methylindazol-3-yl)propan-1-ol is sourced from PubChem (CID 66025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).