(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol

C17H24N2O3S — CID 91223286

IUPAC(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol
SMILESCCCN1C[C@@]2(NS1(=O)=O)C1CC[C@H]2Cc2cc(O)ccc2C1
InChIInChI=1S/C17H24N2O3S/c1-2-7-19-11-17(18-23(19,21)22)14-4-5-15(17)9-13-10-16(20)6-3-12(13)8-14/h3,6,10,14-15,18,20H,2,4-5,7-9,11H2,1H3/t14?,15-,17+/m0/s1
InChIKeyUEFXXHLCPANMDV-IGGKNEPZSA-N
MW336.46 g/mol
LogP1.82
Rot. Bonds2

About (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol

(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol (PubChem CID 91223286) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol.

Molecular Properties

Compound Name(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol
PubChem CID91223286
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol
SMILESCCCN1C[C@@]2(NS1(=O)=O)C1CC[C@H]2Cc2cc(O)ccc2C1
InChIInChI=1S/C17H24N2O3S/c1-2-7-19-11-17(18-23(19,21)22)14-4-5-15(17)9-13-10-16(20)6-3-12(13)8-14/h3,6,10,14-15,18,20H,2,4-5,7-9,11H2,1H3/t14?,15-,17+/m0/s1
InChIKeyUEFXXHLCPANMDV-IGGKNEPZSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol?
The IUPAC name of (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol (CID 91223286) is (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol.
What is the SMILES notation for (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol?
The canonical SMILES for (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol is CCCN1C[C@@]2(NS1(=O)=O)C1CC[C@H]2Cc2cc(O)ccc2C1.
What is the InChIKey of (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol?
The InChIKey is UEFXXHLCPANMDV-IGGKNEPZSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-7-19-11-17(18-23(19,21)22)14-4-5-15(17)9-13-10-16(20)6-3-12(13)8-14/h3,6,10,14-15,18,20H,2,4-5,7-9,11H2,1H3/t14?,15-,17+/m0/s1.
What are the key properties of (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol?
(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol has a molecular weight of 336.46 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol is sourced from PubChem (CID 91223286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).