S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate

C16H21FO3S — CID 143726041

IUPACS-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
SMILESCC1(C)OC[C@H](CC(CCF)C(=O)Sc2ccccc2)O1
InChIInChI=1S/C16H21FO3S/c1-16(2)19-11-13(20-16)10-12(8-9-17)15(18)21-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyNJYZLEUDKRAHOQ-ABLWVSNPSA-N
MW312.41 g/mol
LogP3.82
Rot. Bonds6

About S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate

S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate (PubChem CID 143726041) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate.

Molecular Properties

Compound NameS-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
PubChem CID143726041
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC NameS-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
SMILESCC1(C)OC[C@H](CC(CCF)C(=O)Sc2ccccc2)O1
InChIInChI=1S/C16H21FO3S/c1-16(2)19-11-13(20-16)10-12(8-9-17)15(18)21-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyNJYZLEUDKRAHOQ-ABLWVSNPSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 16119967
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(4S,5R)-2,2-dimethyl-4-(2-methylpropyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 57173259
[(2S,4S)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636472
[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636473
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
CID 11173158
2-[[(4R)-2,2-Dimethyl-1,3-dioxolan-4-YL](phenylsulfanyl)methyl]-1,3-cycloheptanedione
CID 11336994
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 11348217

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate?
The IUPAC name of S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate (CID 143726041) is S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate.
What is the SMILES notation for S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate?
The canonical SMILES for S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate is CC1(C)OC[C@H](CC(CCF)C(=O)Sc2ccccc2)O1.
What is the InChIKey of S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate?
The InChIKey is NJYZLEUDKRAHOQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-16(2)19-11-13(20-16)10-12(8-9-17)15(18)21-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate?
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate has a molecular weight of 312.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate is sourced from PubChem (CID 143726041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).