2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane

C20H36OS — CID 10829861

IUPAC2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane
SMILESC/C(=C\COC1CC(C)CCC1C(C)C)CCC1SC1(C)C
InChIInChI=1S/C20H36OS/c1-14(2)17-9-7-16(4)13-18(17)21-12-11-15(3)8-10-19-20(5,6)22-19/h11,14,16-19H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyHLTFCKFHURPALI-RVDMUPIBSA-N
MW324.57 g/mol
LogP6.08
Rot. Bonds7

About 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane

2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane (PubChem CID 10829861) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane
PubChem CID10829861
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Name2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane
SMILESC/C(=C\COC1CC(C)CCC1C(C)C)CCC1SC1(C)C
InChIInChI=1S/C20H36OS/c1-14(2)17-9-7-16(4)13-18(17)21-12-11-15(3)8-10-19-20(5,6)22-19/h11,14,16-19H,7-10,12-13H2,1-6H3/b15-11+
InChIKeyHLTFCKFHURPALI-RVDMUPIBSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane (CID 10829861) is 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane is C/C(=C\COC1CC(C)CCC1C(C)C)CCC1SC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane?
The InChIKey is HLTFCKFHURPALI-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H36OS/c1-14(2)17-9-7-16(4)13-18(17)21-12-11-15(3)8-10-19-20(5,6)22-19/h11,14,16-19H,7-10,12-13H2,1-6H3/b15-11+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane?
2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane has a molecular weight of 324.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-methyl-5-(5-methyl-2-propan-2-ylcyclohexyl)oxypent-3-enyl]thiirane is sourced from PubChem (CID 10829861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).