1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane

C21H42S — CID 134321306

IUPAC1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane
SMILESC=CCC(C)(CCC(C)C(C)C1CS1(C)CC)C(C)CCC
InChIInChI=1S/C21H42S/c1-9-12-18(5)21(7,14-10-2)15-13-17(4)19(6)20-16-22(20,8)11-3/h10,17-20H,2,9,11-16H2,1,3-8H3
InChIKeyRNBZOWUSULNKFP-UHFFFAOYSA-N
MW326.63 g/mol
LogP6.89
Rot. Bonds11

About 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane

1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane (PubChem CID 134321306) has the molecular formula C21H42S and a molecular weight of 326.63 g/mol. Its IUPAC name is 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane.

Molecular Properties

Compound Name1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane
PubChem CID134321306
Molecular FormulaC21H42S
Molecular Weight326.63 g/mol
Exact Mass326.30
IUPAC Name1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane
SMILESC=CCC(C)(CCC(C)C(C)C1CS1(C)CC)C(C)CCC
InChIInChI=1S/C21H42S/c1-9-12-18(5)21(7,14-10-2)15-13-17(4)19(6)20-16-22(20,8)11-3/h10,17-20H,2,9,11-16H2,1,3-8H3
InChIKeyRNBZOWUSULNKFP-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane?
The IUPAC name of 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane (CID 134321306) is 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane.
What is the SMILES notation for 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane?
The canonical SMILES for 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane is C=CCC(C)(CCC(C)C(C)C1CS1(C)CC)C(C)CCC.
What is the InChIKey of 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane?
The InChIKey is RNBZOWUSULNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42S/c1-9-12-18(5)21(7,14-10-2)15-13-17(4)19(6)20-16-22(20,8)11-3/h10,17-20H,2,9,11-16H2,1,3-8H3.
What are the key properties of 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane?
1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane has a molecular weight of 326.63 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-2-(3,6,7-trimethyl-6-prop-2-enyldecan-2-yl)thiirane is sourced from PubChem (CID 134321306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).