10-propoxydecyl 5-sulfanylpentanoate

C18H36O3S — CID 54025623

IUPAC10-propoxydecyl 5-sulfanylpentanoate
SMILESCCCOCCCCCCCCCCOC(=O)CCCCS
InChIInChI=1S/C18H36O3S/c1-2-14-20-15-10-7-5-3-4-6-8-11-16-21-18(19)13-9-12-17-22/h22H,2-17H2,1H3
InChIKeyLBYRLAONMJQRMD-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.18
Rot. Bonds17

About 10-propoxydecyl 5-sulfanylpentanoate

10-propoxydecyl 5-sulfanylpentanoate (PubChem CID 54025623) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is 10-propoxydecyl 5-sulfanylpentanoate.

Molecular Properties

Compound Name10-propoxydecyl 5-sulfanylpentanoate
PubChem CID54025623
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name10-propoxydecyl 5-sulfanylpentanoate
SMILESCCCOCCCCCCCCCCOC(=O)CCCCS
InChIInChI=1S/C18H36O3S/c1-2-14-20-15-10-7-5-3-4-6-8-11-16-21-18(19)13-9-12-17-22/h22H,2-17H2,1H3
InChIKeyLBYRLAONMJQRMD-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
bis(3-propoxypropyl) hexanedioate
CID 174802487
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527

Frequently Asked Questions

What is the IUPAC name of 10-propoxydecyl 5-sulfanylpentanoate?
The IUPAC name of 10-propoxydecyl 5-sulfanylpentanoate (CID 54025623) is 10-propoxydecyl 5-sulfanylpentanoate.
What is the SMILES notation for 10-propoxydecyl 5-sulfanylpentanoate?
The canonical SMILES for 10-propoxydecyl 5-sulfanylpentanoate is CCCOCCCCCCCCCCOC(=O)CCCCS.
What is the InChIKey of 10-propoxydecyl 5-sulfanylpentanoate?
The InChIKey is LBYRLAONMJQRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-2-14-20-15-10-7-5-3-4-6-8-11-16-21-18(19)13-9-12-17-22/h22H,2-17H2,1H3.
What are the key properties of 10-propoxydecyl 5-sulfanylpentanoate?
10-propoxydecyl 5-sulfanylpentanoate has a molecular weight of 332.55 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propoxydecyl 5-sulfanylpentanoate is sourced from PubChem (CID 54025623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).