(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene

C11H14S2 — CID 135033930

IUPAC(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
SMILESC1=C[C@@H]2CC[C@H]1CC1=C2SCCS1
InChIInChI=1S/C11H14S2/c1-3-9-4-2-8(1)7-10-11(9)13-6-5-12-10/h1,3,8-9H,2,4-7H2/t8-,9+/m0/s1
InChIKeyBHUZKIFIPLOVEJ-DTWKUNHWSA-N
MW210.37 g/mol
LogP3.66
Rot. Bonds

About (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene

(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene (PubChem CID 135033930) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene.

Molecular Properties

Compound Name(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
PubChem CID135033930
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
SMILESC1=C[C@@H]2CC[C@H]1CC1=C2SCCS1
InChIInChI=1S/C11H14S2/c1-3-9-4-2-8(1)7-10-11(9)13-6-5-12-10/h1,3,8-9H,2,4-7H2/t8-,9+/m0/s1
InChIKeyBHUZKIFIPLOVEJ-DTWKUNHWSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
CID 135044554
CID 135044554
(1S,9S)-3,6-dithiatricyclo[7.2.1.02,7]dodeca-2(7),10-diene
CID 135044578
CID 178269961
CID 178269961
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
(4aR,8aS)-3,4,4a,5,6,8a-hexahydro-2H-thiochromene
CID 101997720
3-Cyclohex-2-en-1-ylthiane
CID 54372815
4-Propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87537981
3,3-Dimethyl-6-thiabicyclo[3.2.2]non-8-ene
CID 163487772
4-(Thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 175172733
4-Prop-2-enyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 175404491
(2S,3R)-2,3-di(cyclohex-3-en-1-yl)thiirane
CID 10013755

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene?
The IUPAC name of (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene (CID 135033930) is (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene.
What is the SMILES notation for (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene?
The canonical SMILES for (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene is C1=C[C@@H]2CC[C@H]1CC1=C2SCCS1.
What is the InChIKey of (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene?
The InChIKey is BHUZKIFIPLOVEJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H14S2/c1-3-9-4-2-8(1)7-10-11(9)13-6-5-12-10/h1,3,8-9H,2,4-7H2/t8-,9+/m0/s1.
What are the key properties of (1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene?
(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene has a molecular weight of 210.37 g/mol, XLogP of 3.66, 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[7.2.2.02,7]trideca-2(7),10-diene is sourced from PubChem (CID 135033930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).