2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol

C13H22O3S — CID 113289694

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)CC2CC3CCC2C3)C1
InChIInChI=1S/C13H22O3S/c14-13(11-3-4-17(15,16)8-11)7-12-6-9-1-2-10(12)5-9/h9-14H,1-8H2
InChIKeySBQKIUQJLXQFJB-UHFFFAOYSA-N
MW258.38 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol

2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 113289694) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID113289694
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)CC2CC3CCC2C3)C1
InChIInChI=1S/C13H22O3S/c14-13(11-3-4-17(15,16)8-11)7-12-6-9-1-2-10(12)5-9/h9-14H,1-8H2
InChIKeySBQKIUQJLXQFJB-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-cyclopropylethanol
CID 79557935
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105167856
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
CID 79554926
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115821257
2-(2-bicyclo[2.2.1]heptanyl)-1-(6-bicyclo[3.1.0]hexanyl)ethanol
CID 115821223
2-(2-bicyclo[2.2.1]heptanyl)-1-(oxolan-2-yl)ethanol
CID 79558980
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
1-(2-bicyclo[2.2.1]heptanyl)-5-chloropentan-2-ol
CID 79558762
dipropan-2-yl 2-(2-bicyclo[2.2.1]heptanylmethyl)propanedioate
CID 103972716
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336436
2-(2-bicyclo[2.2.1]heptanyl)-1-thiophen-3-ylethanol
CID 79559068

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol (CID 113289694) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol is O=S1(=O)CCC(C(O)CC2CC3CCC2C3)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is SBQKIUQJLXQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c14-13(11-3-4-17(15,16)8-11)7-12-6-9-1-2-10(12)5-9/h9-14H,1-8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 258.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 113289694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).