(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate

C14H24O2S — CID 88988897

IUPAC(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCC(=S)CC1
InChIInChI=1S/C14H24O2S/c1-5-13(3,4)12(15)16-14(6-2)9-7-11(17)8-10-14/h5-10H2,1-4H3
InChIKeyALEHVWVVMZZUOT-UHFFFAOYSA-N
MW256.41 g/mol
LogP4.06
Rot. Bonds4

About (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate

(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate (PubChem CID 88988897) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate
PubChem CID88988897
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCC(=S)CC1
InChIInChI=1S/C14H24O2S/c1-5-13(3,4)12(15)16-14(6-2)9-7-11(17)8-10-14/h5-10H2,1-4H3
InChIKeyALEHVWVVMZZUOT-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate (CID 88988897) is (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)CCC(=S)CC1.
What is the InChIKey of (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is ALEHVWVVMZZUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-5-13(3,4)12(15)16-14(6-2)9-7-11(17)8-10-14/h5-10H2,1-4H3.
What are the key properties of (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate?
(1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 256.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-sulfanylidenecyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 88988897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).