2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane

C12H22S — CID 123978996

IUPAC2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane
SMILESC=C(C)C(C)C(CCC)C1(C)CS1
InChIInChI=1S/C12H22S/c1-6-7-11(10(4)9(2)3)12(5)8-13-12/h10-11H,2,6-8H2,1,3-5H3
InChIKeyNRBYRUPGRMORKA-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.12
Rot. Bonds5

About 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane

2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane (PubChem CID 123978996) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane.

Molecular Properties

Compound Name2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane
PubChem CID123978996
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane
SMILESC=C(C)C(C)C(CCC)C1(C)CS1
InChIInChI=1S/C12H22S/c1-6-7-11(10(4)9(2)3)12(5)8-13-12/h10-11H,2,6-8H2,1,3-5H3
InChIKeyNRBYRUPGRMORKA-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane?
The IUPAC name of 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane (CID 123978996) is 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane.
What is the SMILES notation for 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane?
The canonical SMILES for 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane is C=C(C)C(C)C(CCC)C1(C)CS1.
What is the InChIKey of 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane?
The InChIKey is NRBYRUPGRMORKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-6-7-11(10(4)9(2)3)12(5)8-13-12/h10-11H,2,6-8H2,1,3-5H3.
What are the key properties of 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane?
2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane has a molecular weight of 198.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylhept-1-en-4-yl)-2-methylthiirane is sourced from PubChem (CID 123978996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).