cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane

C12H18S — CID 161010620

IUPACcyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane
SMILESC1=CCCC=C1.C1CCC2SC2C1
InChIInChI=1S/C6H10S.C6H8/c1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1/h5-6H,1-4H2;1-4H,5-6H2
InChIKeyTXBRLPCLUXYAEW-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.94
Rot. Bonds

About cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane

cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane (PubChem CID 161010620) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane.

Molecular Properties

Compound Namecyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane
PubChem CID161010620
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Namecyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane
SMILESC1=CCCC=C1.C1CCC2SC2C1
InChIInChI=1S/C6H10S.C6H8/c1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1/h5-6H,1-4H2;1-4H,5-6H2
InChIKeyTXBRLPCLUXYAEW-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane?
The IUPAC name of cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane (CID 161010620) is cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane.
What is the SMILES notation for cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane?
The canonical SMILES for cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane is C1=CCCC=C1.C1CCC2SC2C1.
What is the InChIKey of cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane?
The InChIKey is TXBRLPCLUXYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S.C6H8/c1-2-4-6-5(3-1)7-6;1-2-4-6-5-3-1/h5-6H,1-4H2;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane?
cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane has a molecular weight of 194.34 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;7-thiabicyclo[4.1.0]heptane is sourced from PubChem (CID 161010620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).