3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene

C12H18S — CID 100973089

IUPAC3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene
SMILESC=C[C@H](CC(C)(C)C)c1ccsc1
InChIInChI=1S/C12H18S/c1-5-10(8-12(2,3)4)11-6-7-13-9-11/h5-7,9-10H,1,8H2,2-4H3/t10-/m1/s1
InChIKeyTUMKOESVLKGLER-SNVBAGLBSA-N
MW194.34 g/mol
LogP4.45
Rot. Bonds3

About 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene

3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene (PubChem CID 100973089) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene.

Molecular Properties

Compound Name3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene
PubChem CID100973089
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene
SMILESC=C[C@H](CC(C)(C)C)c1ccsc1
InChIInChI=1S/C12H18S/c1-5-10(8-12(2,3)4)11-6-7-13-9-11/h5-7,9-10H,1,8H2,2-4H3/t10-/m1/s1
InChIKeyTUMKOESVLKGLER-SNVBAGLBSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.45
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 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene?
The IUPAC name of 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene (CID 100973089) is 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene.
What is the SMILES notation for 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene?
The canonical SMILES for 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene is C=C[C@H](CC(C)(C)C)c1ccsc1.
What is the InChIKey of 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene?
The InChIKey is TUMKOESVLKGLER-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18S/c1-5-10(8-12(2,3)4)11-6-7-13-9-11/h5-7,9-10H,1,8H2,2-4H3/t10-/m1/s1.
What are the key properties of 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene?
3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene has a molecular weight of 194.34 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5,5-dimethylhex-1-en-3-yl]thiophene is sourced from PubChem (CID 100973089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).