[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate

C9H17FO2S — CID 174648379

IUPAC[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-8(11)12-9(2,3)7-13-6-4-5-10/h4-7H2,1-3H3
InChIKeyHLPWBBXMKCPTHW-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds6

About [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate

[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate (PubChem CID 174648379) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate
PubChem CID174648379
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Name[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-8(11)12-9(2,3)7-13-6-4-5-10/h4-7H2,1-3H3
InChIKeyHLPWBBXMKCPTHW-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
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

Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Tert-butyl 3-methylsulfanylpropanoate
CID 21760301
Tert-butyl 2-(thiolan-1-ium-1-yl)acetate
CID 59015622
Tert-butyl 2-(acetylthio)acetate
CID 86001307
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917
(2-t-Butoxy-2-oxoethyl)(dimethyl)sulfanium bromide
CID 129755676
[2-Acetylsulfanyl-1-(acetylsulfanylmethyl)-1-methyl-ethyl] acetate
CID 474224
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
CID 87339738
Tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
CID 87339805
2-Methylpropyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339869
Propan-2-yl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339903

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate (CID 174648379) is [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CSCCCF.
What is the InChIKey of [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate?
The InChIKey is HLPWBBXMKCPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-8(11)12-9(2,3)7-13-6-4-5-10/h4-7H2,1-3H3.
What are the key properties of [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate?
[1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 174648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).