3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane

C16H26S — CID 59390138

IUPAC3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
SMILESCC1=C(C2CCSCC2C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C16H26S/c1-10-7-12-8-14(16(12,3)4)15(10)13-5-6-17-9-11(13)2/h11-14H,5-9H2,1-4H3/t11?,12-,13?,14-/m1/s1
InChIKeyDMJWWWJBDCOSMK-FKZOYECMSA-N
MW250.45 g/mol
LogP4.76
Rot. Bonds1

About 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane

3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane (PubChem CID 59390138) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane.

Molecular Properties

Compound Name3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
PubChem CID59390138
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
SMILESCC1=C(C2CCSCC2C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C16H26S/c1-10-7-12-8-14(16(12,3)4)15(10)13-5-6-17-9-11(13)2/h11-14H,5-9H2,1-4H3/t11?,12-,13?,14-/m1/s1
InChIKeyDMJWWWJBDCOSMK-FKZOYECMSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane with MolForge

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Related Compounds

Pinenylsulfide
CID 129819997
2-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-1,3-dithiane
CID 10966646
2-(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-dithiane
CID 85349142
CID 20467566
CID 20467566
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3-dithiane
CID 20467567
2-[(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,3,5-trithiane
CID 20467570
3-methyl-4-[(1R,5R)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane
CID 70864682
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-methylthiane
CID 164584830
(1S,4S)-4-tert-butyl-2-thiabicyclo[3.1.1]hept-5-ene
CID 166768876
2-(Allylthioethyl)-6,6-dimethylbicyclo(3.1.1)hept-2-ene
CID 4204255
6,6-Dimethyl-2-(methallylthioethyl)bicyclo(3.1.1)hept-2-ene
CID 4323791
3-[(E)-6-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-methylhex-3-enyl]-2,2-dimethylthiirane
CID 10590644

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane?
The IUPAC name of 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane (CID 59390138) is 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane.
What is the SMILES notation for 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane?
The canonical SMILES for 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane is CC1=C(C2CCSCC2C)[C@H]2C[C@@H](C1)C2(C)C.
What is the InChIKey of 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane?
The InChIKey is DMJWWWJBDCOSMK-FKZOYECMSA-N. The full InChI is InChI=1S/C16H26S/c1-10-7-12-8-14(16(12,3)4)15(10)13-5-6-17-9-11(13)2/h11-14H,5-9H2,1-4H3/t11?,12-,13?,14-/m1/s1.
What are the key properties of 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane?
3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane has a molecular weight of 250.45 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl]thiane is sourced from PubChem (CID 59390138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).