3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H17ClN2OS — CID 106460972

IUPAC3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2c3c(Cl)cccc3OC1(C)C2C
InChIInChI=1S/C15H17ClN2OS/c1-4-8-18-14(20)17-13-9(2)15(18,3)19-11-7-5-6-10(16)12(11)13/h4-7,9,13H,1,8H2,2-3H3,(H,17,20)
InChIKeySBRKXPWMOCMPDM-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.50
Rot. Bonds2

About 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460972) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460972
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2c3c(Cl)cccc3OC1(C)C2C
InChIInChI=1S/C15H17ClN2OS/c1-4-8-18-14(20)17-13-9(2)15(18,3)19-11-7-5-6-10(16)12(11)13/h4-7,9,13H,1,8H2,2-3H3,(H,17,20)
InChIKeySBRKXPWMOCMPDM-UHFFFAOYSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460972) is 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is C=CCN1C(=S)NC2c3c(Cl)cccc3OC1(C)C2C.
What is the InChIKey of 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is SBRKXPWMOCMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-4-8-18-14(20)17-13-9(2)15(18,3)19-11-7-5-6-10(16)12(11)13/h4-7,9,13H,1,8H2,2-3H3,(H,17,20).
What are the key properties of 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 308.83 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9,13-dimethyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).