O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate

C18H17F3O3S3 — CID 101135320

IUPACO-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate
SMILESO=S(=O)(c1ccccc1)C(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C18H17F3O3S3/c19-18(20,21)13-16(27(22,23)15-9-5-2-6-10-15)26-17(25)24-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2
InChIKeySNRFYBNONWZYQG-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.02
Rot. Bonds7

About O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate

O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate (PubChem CID 101135320) has the molecular formula C18H17F3O3S3 and a molecular weight of 434.53 g/mol. Its IUPAC name is O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate
PubChem CID101135320
Molecular FormulaC18H17F3O3S3
Molecular Weight434.53 g/mol
Exact Mass434.03
IUPAC NameO-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate
SMILESO=S(=O)(c1ccccc1)C(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C18H17F3O3S3/c19-18(20,21)13-16(27(22,23)15-9-5-2-6-10-15)26-17(25)24-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2
InChIKeySNRFYBNONWZYQG-UHFFFAOYSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
[4-(Benzenesulfonyl)-3-(difluoromethylsulfanyl)butyl]benzene
CID 132572185
(2R,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134960853
(2R,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961152
(2S,3R)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961153
(2S,3S)-2-[2,2-bis(benzenesulfonyl)ethyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexane-1,6-diol
CID 134961280
6,6-Difluoro-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297727
9-(Trifluoromethylsulfanyl)nonyl 4-methylbenzenesulfonate
CID 176438251
[4-(Benzenesulfonyl)-2,2-difluorobutyl]benzene
CID 178340832
2-(Benzenesulfonyl)-2-phenylethanol
CID 90078990
(2S)-2-(fluoromethyl)-2-[(S)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
CID 102439588
(2S)-2-(fluoromethyl)-2-[(R)-(4-methylphenyl)sulfinyl-phenylmethyl]oxirane
CID 102439589

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate?
The IUPAC name of O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate (CID 101135320) is O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate.
What is the SMILES notation for O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate?
The canonical SMILES for O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate is O=S(=O)(c1ccccc1)C(CC(F)(F)F)SC(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate?
The InChIKey is SNRFYBNONWZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S3/c19-18(20,21)13-16(27(22,23)15-9-5-2-6-10-15)26-17(25)24-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2.
What are the key properties of O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate?
O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate has a molecular weight of 434.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) [1-(benzenesulfonyl)-3,3,3-trifluoropropyl]sulfanylmethanethioate is sourced from PubChem (CID 101135320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).