3-fluoropropylsulfanyl 4-methylpentanoate

C9H17FO2S — CID 174648406

IUPAC3-fluoropropylsulfanyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OSCCCF
InChIInChI=1S/C9H17FO2S/c1-8(2)4-5-9(11)12-13-7-3-6-10/h8H,3-7H2,1-2H3
InChIKeyRMRQOBJZSJQQOE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.97
Rot. Bonds7

About 3-fluoropropylsulfanyl 4-methylpentanoate

3-fluoropropylsulfanyl 4-methylpentanoate (PubChem CID 174648406) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-fluoropropylsulfanyl 4-methylpentanoate.

Molecular Properties

Compound Name3-fluoropropylsulfanyl 4-methylpentanoate
PubChem CID174648406
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Name3-fluoropropylsulfanyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OSCCCF
InChIInChI=1S/C9H17FO2S/c1-8(2)4-5-9(11)12-13-7-3-6-10/h8H,3-7H2,1-2H3
InChIKeyRMRQOBJZSJQQOE-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoropropylsulfinyl 4-methylpentanoate
CID 87340451
3-Fluoropropylsulfanyl 3-methylbutanoate
CID 174648397
3-Fluoropropylsulfanyl pentanoate
CID 174648405
3-Fluoropropylsulfonyl 4-methylpentanoate
CID 174660150
3,3,3-Trifluoropropylsulfanyl 2-methylhexanoate
CID 174680562
Pentanoyl 4-methyl-3-sulfanylpentanoate
CID 88288069
Pentanoyl 4-methyl-2-sulfanylpentanoate
CID 88288799
Pentanoyl 4-methyl-5-sulfanylpentanoate
CID 88288974
2-Methanethioylpentanoate;trimethylstannanylium
CID 88795185
Methyl 4-methyl-2-(sulfanylmethyl)pentanoate
CID 117242270

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropylsulfanyl 4-methylpentanoate?
The IUPAC name of 3-fluoropropylsulfanyl 4-methylpentanoate (CID 174648406) is 3-fluoropropylsulfanyl 4-methylpentanoate.
What is the SMILES notation for 3-fluoropropylsulfanyl 4-methylpentanoate?
The canonical SMILES for 3-fluoropropylsulfanyl 4-methylpentanoate is CC(C)CCC(=O)OSCCCF.
What is the InChIKey of 3-fluoropropylsulfanyl 4-methylpentanoate?
The InChIKey is RMRQOBJZSJQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-8(2)4-5-9(11)12-13-7-3-6-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-fluoropropylsulfanyl 4-methylpentanoate?
3-fluoropropylsulfanyl 4-methylpentanoate has a molecular weight of 208.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropylsulfanyl 4-methylpentanoate is sourced from PubChem (CID 174648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).