2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide

C20H33NO3S — CID 155486026

IUPAC2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide
SMILESC=C(C1=CC(C)=C(OCCCO)C(CC)C=C1)C(CC)CS(=O)NC
InChIInChI=1S/C20H33NO3S/c1-6-17-9-10-19(13-15(3)20(17)24-12-8-11-22)16(4)18(7-2)14-25(23)21-5/h9-10,13,17-18,21-22H,4,6-8,11-12,14H2,1-3,5H3
InChIKeyCTHSXGRIOOKSOB-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.65
Rot. Bonds11

About 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide

2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide (PubChem CID 155486026) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide.

Molecular Properties

Compound Name2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide
PubChem CID155486026
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide
SMILESC=C(C1=CC(C)=C(OCCCO)C(CC)C=C1)C(CC)CS(=O)NC
InChIInChI=1S/C20H33NO3S/c1-6-17-9-10-19(13-15(3)20(17)24-12-8-11-22)16(4)18(7-2)14-25(23)21-5/h9-10,13,17-18,21-22H,4,6-8,11-12,14H2,1-3,5H3
InChIKeyCTHSXGRIOOKSOB-UHFFFAOYSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide?
The IUPAC name of 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide (CID 155486026) is 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide.
What is the SMILES notation for 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide?
The canonical SMILES for 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide is C=C(C1=CC(C)=C(OCCCO)C(CC)C=C1)C(CC)CS(=O)NC.
What is the InChIKey of 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide?
The InChIKey is CTHSXGRIOOKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3S/c1-6-17-9-10-19(13-15(3)20(17)24-12-8-11-22)16(4)18(7-2)14-25(23)21-5/h9-10,13,17-18,21-22H,4,6-8,11-12,14H2,1-3,5H3.
What are the key properties of 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide?
2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide has a molecular weight of 367.56 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[5-ethyl-4-(3-hydroxypropoxy)-3-methylcyclohepta-1,3,6-trien-1-yl]-N-methylbut-3-ene-1-sulfinamide is sourced from PubChem (CID 155486026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).