1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one

C21H33NO4S — CID 138656847

IUPAC1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(C2(NC(C)S)CC2)cc1
InChIInChI=1S/C21H33NO4S/c1-3-19(23)16-25-14-4-12-24-13-5-15-26-20-8-6-18(7-9-20)21(10-11-21)22-17(2)27/h6-9,17,22,27H,3-5,10-16H2,1-2H3
InChIKeyWDOFEGTUALQFRP-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.71
Rot. Bonds15

About 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one

1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one (PubChem CID 138656847) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
PubChem CID138656847
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(C2(NC(C)S)CC2)cc1
InChIInChI=1S/C21H33NO4S/c1-3-19(23)16-25-14-4-12-24-13-5-15-26-20-8-6-18(7-9-20)21(10-11-21)22-17(2)27/h6-9,17,22,27H,3-5,10-16H2,1-2H3
InChIKeyWDOFEGTUALQFRP-UHFFFAOYSA-N
XLogP3.71
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
CID 142407940
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135175623
4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one?
The IUPAC name of 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one (CID 138656847) is 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one.
What is the SMILES notation for 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one?
The canonical SMILES for 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one is CCC(=O)COCCCOCCCOc1ccc(C2(NC(C)S)CC2)cc1.
What is the InChIKey of 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one?
The InChIKey is WDOFEGTUALQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-3-19(23)16-25-14-4-12-24-13-5-15-26-20-8-6-18(7-9-20)21(10-11-21)22-17(2)27/h6-9,17,22,27H,3-5,10-16H2,1-2H3.
What are the key properties of 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one?
1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one has a molecular weight of 395.57 g/mol, XLogP of 3.71, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one is sourced from PubChem (CID 138656847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).