1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol

C16H21ClN2O3S — CID 134373384

IUPAC1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol
SMILESCC(C)(C1CCS(=O)(=O)CC1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,11-3-5-23(21,22)6-4-11)15(20)13-8-12(17)7-10-9-18-19-14(10)13/h7-9,11,15,20H,3-6H2,1-2H3,(H,18,19)
InChIKeyJIULUGPLDDHRCO-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.10
Rot. Bonds3

About 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol

1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol (PubChem CID 134373384) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol
PubChem CID134373384
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol
SMILESCC(C)(C1CCS(=O)(=O)CC1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C16H21ClN2O3S/c1-16(2,11-3-5-23(21,22)6-4-11)15(20)13-8-12(17)7-10-9-18-19-14(10)13/h7-9,11,15,20H,3-6H2,1-2H3,(H,18,19)
InChIKeyJIULUGPLDDHRCO-UHFFFAOYSA-N
XLogP3.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol?
The IUPAC name of 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol (CID 134373384) is 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol?
The canonical SMILES for 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol is CC(C)(C1CCS(=O)(=O)CC1)C(O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol?
The InChIKey is JIULUGPLDDHRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-16(2,11-3-5-23(21,22)6-4-11)15(20)13-8-12(17)7-10-9-18-19-14(10)13/h7-9,11,15,20H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol?
1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol has a molecular weight of 356.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indazol-7-yl)-2-(1,1-dioxothian-4-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 134373384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).