butyl 2-(6-fluoroheptylsulfanyl)heptanoate

C18H35FO2S — CID 87339684

IUPACbutyl 2-(6-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(C)F)C(=O)OCCCC
InChIInChI=1S/C18H35FO2S/c1-4-6-9-13-17(18(20)21-14-7-5-2)22-15-11-8-10-12-16(3)19/h16-17H,4-15H2,1-3H3
InChIKeyDPUSNTFJPOXBSP-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.93
Rot. Bonds15

About butyl 2-(6-fluoroheptylsulfanyl)heptanoate

butyl 2-(6-fluoroheptylsulfanyl)heptanoate (PubChem CID 87339684) has the molecular formula C18H35FO2S and a molecular weight of 334.54 g/mol. Its IUPAC name is butyl 2-(6-fluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namebutyl 2-(6-fluoroheptylsulfanyl)heptanoate
PubChem CID87339684
Molecular FormulaC18H35FO2S
Molecular Weight334.54 g/mol
Exact Mass334.23
IUPAC Namebutyl 2-(6-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(C)F)C(=O)OCCCC
InChIInChI=1S/C18H35FO2S/c1-4-6-9-13-17(18(20)21-14-7-5-2)22-15-11-8-10-12-16(3)19/h16-17H,4-15H2,1-3H3
InChIKeyDPUSNTFJPOXBSP-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-fluoroheptylsulfanyl)heptanoate?
The IUPAC name of butyl 2-(6-fluoroheptylsulfanyl)heptanoate (CID 87339684) is butyl 2-(6-fluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for butyl 2-(6-fluoroheptylsulfanyl)heptanoate?
The canonical SMILES for butyl 2-(6-fluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCCC(C)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-(6-fluoroheptylsulfanyl)heptanoate?
The InChIKey is DPUSNTFJPOXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FO2S/c1-4-6-9-13-17(18(20)21-14-7-5-2)22-15-11-8-10-12-16(3)19/h16-17H,4-15H2,1-3H3.
What are the key properties of butyl 2-(6-fluoroheptylsulfanyl)heptanoate?
butyl 2-(6-fluoroheptylsulfanyl)heptanoate has a molecular weight of 334.54 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-fluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87339684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).