5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole

C10H9F3O2S — CID 125475568

IUPAC5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole
SMILESC[C@H](SC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H9F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5H2,1H3/t6-/m0/s1
InChIKeyVSTSNXHQYYUPIT-LURJTMIESA-N
MW250.24 g/mol
LogP3.73
Rot. Bonds2

About 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole

5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole (PubChem CID 125475568) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole
PubChem CID125475568
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole
SMILESC[C@H](SC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H9F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5H2,1H3/t6-/m0/s1
InChIKeyVSTSNXHQYYUPIT-LURJTMIESA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82711448
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole?
The IUPAC name of 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole (CID 125475568) is 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole is C[C@H](SC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole?
The InChIKey is VSTSNXHQYYUPIT-LURJTMIESA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-6(16-10(11,12)13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5H2,1H3/t6-/m0/s1.
What are the key properties of 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole?
5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole has a molecular weight of 250.24 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(trifluoromethylsulfanyl)ethyl]-1,3-benzodioxole is sourced from PubChem (CID 125475568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).