(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene

C9H14S — CID 89263289

IUPAC(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene
SMILESCC1C2=C(S[C@@H](C)C2)C1C
InChIInChI=1S/C9H14S/c1-5-4-8-6(2)7(3)9(8)10-5/h5-7H,4H2,1-3H3/t5-,6?,7?/m0/s1
InChIKeyPTOYPEYXGWJLGO-VTSJMVTISA-N
MW154.28 g/mol
LogP3.05
Rot. Bonds

About (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene

(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene (PubChem CID 89263289) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene.

Molecular Properties

Compound Name(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene
PubChem CID89263289
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene
SMILESCC1C2=C(S[C@@H](C)C2)C1C
InChIInChI=1S/C9H14S/c1-5-4-8-6(2)7(3)9(8)10-5/h5-7H,4H2,1-3H3/t5-,6?,7?/m0/s1
InChIKeyPTOYPEYXGWJLGO-VTSJMVTISA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene?
The IUPAC name of (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene (CID 89263289) is (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene.
What is the SMILES notation for (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene?
The canonical SMILES for (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene is CC1C2=C(S[C@@H](C)C2)C1C.
What is the InChIKey of (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene?
The InChIKey is PTOYPEYXGWJLGO-VTSJMVTISA-N. The full InChI is InChI=1S/C9H14S/c1-5-4-8-6(2)7(3)9(8)10-5/h5-7H,4H2,1-3H3/t5-,6?,7?/m0/s1.
What are the key properties of (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene?
(3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene has a molecular weight of 154.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,7-trimethyl-2-thiabicyclo[3.2.0]hept-1(5)-ene is sourced from PubChem (CID 89263289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).