butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate

C18H33F3O2S — CID 87342113

IUPACbutyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C18H33F3O2S/c1-3-5-9-12-16(17(22)23-14-6-4-2)24-15-11-8-7-10-13-18(19,20)21/h16H,3-15H2,1-2H3
InChIKeyDLLDGCRXXSZETP-UHFFFAOYSA-N
MW370.52 g/mol
LogP6.52
Rot. Bonds15

About butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate

butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate (PubChem CID 87342113) has the molecular formula C18H33F3O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namebutyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
PubChem CID87342113
Molecular FormulaC18H33F3O2S
Molecular Weight370.52 g/mol
Exact Mass370.22
IUPAC Namebutyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C18H33F3O2S/c1-3-5-9-12-16(17(22)23-14-6-4-2)24-15-11-8-7-10-13-18(19,20)21/h16H,3-15H2,1-2H3
InChIKeyDLLDGCRXXSZETP-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 56.52
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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Related Compounds

propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214

Frequently Asked Questions

What is the IUPAC name of butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The IUPAC name of butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate (CID 87342113) is butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The canonical SMILES for butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The InChIKey is DLLDGCRXXSZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3O2S/c1-3-5-9-12-16(17(22)23-14-6-4-2)24-15-11-8-7-10-13-18(19,20)21/h16H,3-15H2,1-2H3.
What are the key properties of butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate has a molecular weight of 370.52 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87342113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).