1-(5,5-difluoroheptylsulfanyl)propyl acetate

C12H22F2O2S — CID 174660181

IUPAC1-(5,5-difluoroheptylsulfanyl)propyl acetate
SMILESCCC(OC(C)=O)SCCCCC(F)(F)CC
InChIInChI=1S/C12H22F2O2S/c1-4-11(16-10(3)15)17-9-7-6-8-12(13,14)5-2/h11H,4-9H2,1-3H3
InChIKeyQXXBFWQOXJKJCB-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.23
Rot. Bonds9

About 1-(5,5-difluoroheptylsulfanyl)propyl acetate

1-(5,5-difluoroheptylsulfanyl)propyl acetate (PubChem CID 174660181) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-(5,5-difluoroheptylsulfanyl)propyl acetate.

Molecular Properties

Compound Name1-(5,5-difluoroheptylsulfanyl)propyl acetate
PubChem CID174660181
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name1-(5,5-difluoroheptylsulfanyl)propyl acetate
SMILESCCC(OC(C)=O)SCCCCC(F)(F)CC
InChIInChI=1S/C12H22F2O2S/c1-4-11(16-10(3)15)17-9-7-6-8-12(13,14)5-2/h11H,4-9H2,1-3H3
InChIKeyQXXBFWQOXJKJCB-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5,5-difluoroheptylsulfanyl)propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
CID 174722104
3,3-difluorooctane
CID 54258569
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
2-(4,4-difluorohexylsulfanyl)acetic acid
CID 88538798

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoroheptylsulfanyl)propyl acetate?
The IUPAC name of 1-(5,5-difluoroheptylsulfanyl)propyl acetate (CID 174660181) is 1-(5,5-difluoroheptylsulfanyl)propyl acetate.
What is the SMILES notation for 1-(5,5-difluoroheptylsulfanyl)propyl acetate?
The canonical SMILES for 1-(5,5-difluoroheptylsulfanyl)propyl acetate is CCC(OC(C)=O)SCCCCC(F)(F)CC.
What is the InChIKey of 1-(5,5-difluoroheptylsulfanyl)propyl acetate?
The InChIKey is QXXBFWQOXJKJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-4-11(16-10(3)15)17-9-7-6-8-12(13,14)5-2/h11H,4-9H2,1-3H3.
What are the key properties of 1-(5,5-difluoroheptylsulfanyl)propyl acetate?
1-(5,5-difluoroheptylsulfanyl)propyl acetate has a molecular weight of 268.37 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoroheptylsulfanyl)propyl acetate is sourced from PubChem (CID 174660181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).