O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate

C21H32O2S2 — CID 12047975

IUPACO-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1C[C@](C)(CC[C@]2(C)C=CC(=O)CC2)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C21H32O2S2/c1-19(2)15-12-17(19)21(4,13-16(15)23-18(24)25-5)11-10-20(3)8-6-14(22)7-9-20/h6,8,15-17H,7,9-13H2,1-5H3/t15-,16+,17-,20-,21+/m1/s1
InChIKeyKQXQWVXFIUAFIO-WIRVCHQWSA-N
MW380.62 g/mol
LogP5.80
Rot. Bonds4

About O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate

O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate (PubChem CID 12047975) has the molecular formula C21H32O2S2 and a molecular weight of 380.62 g/mol. Its IUPAC name is O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate
PubChem CID12047975
Molecular FormulaC21H32O2S2
Molecular Weight380.62 g/mol
Exact Mass380.18
IUPAC NameO-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1C[C@](C)(CC[C@]2(C)C=CC(=O)CC2)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C21H32O2S2/c1-19(2)15-12-17(19)21(4,13-16(15)23-18(24)25-5)11-10-20(3)8-6-14(22)7-9-20/h6,8,15-17H,7,9-13H2,1-5H3/t15-,16+,17-,20-,21+/m1/s1
InChIKeyKQXQWVXFIUAFIO-WIRVCHQWSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate (CID 12047975) is O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate is CSC(=S)O[C@H]1C[C@](C)(CC[C@]2(C)C=CC(=O)CC2)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate?
The InChIKey is KQXQWVXFIUAFIO-WIRVCHQWSA-N. The full InChI is InChI=1S/C21H32O2S2/c1-19(2)15-12-17(19)21(4,13-16(15)23-18(24)25-5)11-10-20(3)8-6-14(22)7-9-20/h6,8,15-17H,7,9-13H2,1-5H3/t15-,16+,17-,20-,21+/m1/s1.
What are the key properties of O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate?
O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate has a molecular weight of 380.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate is sourced from PubChem (CID 12047975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).