(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene

C10H16S — CID 14110953

IUPAC(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)(C)[C@@H]1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyRNLCPBMJLPXPMA-DJLDLDEBSA-N
MW168.30 g/mol
LogP3.09
Rot. Bonds

About (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene

(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 14110953) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID14110953
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)(C)[C@@H]1S[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m0/s1
InChIKeyRNLCPBMJLPXPMA-DJLDLDEBSA-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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Related Compounds

5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
CID 20593329
5-tert-butylbicyclo[2.2.1]hept-2-en-7-ol
CID 155012044
5-ethyl-7-thiabicyclo[2.2.1]hept-2-ene
CID 121316128
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
methyl 5-tert-butyl-4-hydroxythiolane-2-carboxylate
CID 126585841
prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
2-tert-butylbicyclo[3.2.1]octane
CID 21352041
3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
CID 135167461
5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane
CID 90928180
(2R)-2-tert-butylbicyclo[2.2.2]octane
CID 153289737
3,6-ditert-butylcyclohexa-1,4-diene
CID 13283199

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 14110953) is (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene is CC(C)(C)[C@@H]1S[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is RNLCPBMJLPXPMA-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H16S/c1-10(2,3)9-7-4-5-8(6-7)11-9/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m0/s1.
What are the key properties of (1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene?
(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]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,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 14110953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).