3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C13H15ClN2OS2 — CID 4673441

IUPAC3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCSc1nc(Cl)c2c3c(sc2n1)COC(C(C)C)C3
InChIInChI=1S/C13H15ClN2OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3
InChIKeyWPSFDDOLRVVJIT-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.16
Rot. Bonds2

About 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 4673441) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID4673441
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC Name3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCSc1nc(Cl)c2c3c(sc2n1)COC(C(C)C)C3
InChIInChI=1S/C13H15ClN2OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3
InChIKeyWPSFDDOLRVVJIT-UHFFFAOYSA-N
XLogP4.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 4673441) is 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CSc1nc(Cl)c2c3c(sc2n1)COC(C(C)C)C3.
What is the InChIKey of 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is WPSFDDOLRVVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 314.86 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 4673441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).