3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile

C12H19NO3S — CID 115338136

IUPAC3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C2(O)CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c13-9-11(7-8-17(15,16)10-11)12(14)5-3-1-2-4-6-12/h14H,1-8,10H2
InChIKeyXUKMWYAPMQJJFR-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.40
Rot. Bonds1

About 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile

3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338136) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338136
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C2(O)CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c13-9-11(7-8-17(15,16)10-11)12(14)5-3-1-2-4-6-12/h14H,1-8,10H2
InChIKeyXUKMWYAPMQJJFR-UHFFFAOYSA-N
XLogP1.40
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile (CID 115338136) is 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(C2(O)CCCCCC2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is XUKMWYAPMQJJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c13-9-11(7-8-17(15,16)10-11)12(14)5-3-1-2-4-6-12/h14H,1-8,10H2.
What are the key properties of 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 257.35 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycycloheptyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).