(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene

C10H12S2 — CID 135044578

IUPAC(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
SMILESC1=C[C@@H]2C[C@H]1CC1=C2SCCS1
InChIInChI=1S/C10H12S2/c1-2-8-5-7(1)6-9-10(8)12-4-3-11-9/h1-2,7-8H,3-6H2/t7-,8+/m0/s1
InChIKeyIPODHNAGXCRLRE-JGVFFNPUSA-N
MW196.34 g/mol
LogP3.27
Rot. Bonds

About (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene

(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene (PubChem CID 135044578) has the molecular formula C10H12S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene.

Molecular Properties

Compound Name(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
PubChem CID135044578
Molecular FormulaC10H12S2
Molecular Weight196.34 g/mol
Exact Mass196.04
IUPAC Name(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
SMILESC1=C[C@@H]2C[C@H]1CC1=C2SCCS1
InChIInChI=1S/C10H12S2/c1-2-8-5-7(1)6-9-10(8)12-4-3-11-9/h1-2,7-8H,3-6H2/t7-,8+/m0/s1
InChIKeyIPODHNAGXCRLRE-JGVFFNPUSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene?
The IUPAC name of (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene (CID 135044578) is (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene.
What is the SMILES notation for (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene?
The canonical SMILES for (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene is C1=C[C@@H]2C[C@H]1CC1=C2SCCS1.
What is the InChIKey of (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene?
The InChIKey is IPODHNAGXCRLRE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H12S2/c1-2-8-5-7(1)6-9-10(8)12-4-3-11-9/h1-2,7-8H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene?
(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene has a molecular weight of 196.34 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene is sourced from PubChem (CID 135044578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).