(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene

C10H16S — CID 166768876

IUPAC(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene
SMILESCC(C)(C)[C@@H]1CS[C@@H]2C=C1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-6-11-8-4-7(9)5-8/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyCZNDCVOJGGQVSK-RKDXNWHRSA-N
MW168.30 g/mol
LogP3.09
Rot. Bonds

About (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene

(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene (PubChem CID 166768876) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene.

Molecular Properties

Compound Name(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene
PubChem CID166768876
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene
SMILESCC(C)(C)[C@@H]1CS[C@@H]2C=C1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-6-11-8-4-7(9)5-8/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyCZNDCVOJGGQVSK-RKDXNWHRSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene?
The IUPAC name of (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene (CID 166768876) is (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene.
What is the SMILES notation for (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene?
The canonical SMILES for (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene is CC(C)(C)[C@@H]1CS[C@@H]2C=C1C2.
What is the InChIKey of (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene?
The InChIKey is CZNDCVOJGGQVSK-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2,3)9-6-11-8-4-7(9)5-8/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene?
(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene has a molecular weight of 168.30 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene is sourced from PubChem (CID 166768876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).