3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene

C11H18S2 — CID 132080126

IUPAC3-tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC1(C2CC(S1)C=C2)SC(C)(C)C
InChIInChI=1S/C11H18S2/c1-10(2,3)13-11(4)8-5-6-9(7-8)12-11/h5-6,8-9H,7H2,1-4H3
InChIKeyDPYZQDUDIFUVHL-UHFFFAOYSA-N
MW214.40 g/mol
LogP3.50
Rot. Bonds2

About 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene

3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 132080126) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID132080126
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name3-tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC1(C2CC(S1)C=C2)SC(C)(C)C
InChIInChI=1S/C11H18S2/c1-10(2,3)13-11(4)8-5-6-9(7-8)12-11/h5-6,8-9H,7H2,1-4H3
InChIKeyDPYZQDUDIFUVHL-UHFFFAOYSA-N
XLogP3.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity239

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.50
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 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 132080126) is 3-tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene is CC1(C2CC(S1)C=C2)SC(C)(C)C.
What is the InChIKey of 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is DPYZQDUDIFUVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-10(2,3)13-11(4)8-5-6-9(7-8)12-11/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 214.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Tert-butylsulfanyl-3-methyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 132080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).