(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine

C13H17F2NO2S2 — CID 97229340

IUPAC(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESC[C@H](N[C@H]1CCS(=O)(=O)C1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H17F2NO2S2/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeySHIUWWVZGWQYFZ-ONGXEEELSA-N
MW321.41 g/mol
LogP2.84
Rot. Bonds5

About (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine

(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 97229340) has the molecular formula C13H17F2NO2S2 and a molecular weight of 321.41 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID97229340
Molecular FormulaC13H17F2NO2S2
Molecular Weight321.41 g/mol
Exact Mass321.07
IUPAC Name(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESC[C@H](N[C@H]1CCS(=O)(=O)C1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H17F2NO2S2/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3/t9-,11-/m0/s1
InChIKeySHIUWWVZGWQYFZ-ONGXEEELSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
5-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]-1-methylpiperidin-2-one
CID 84588338
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81375776
N-[(1R)-1-(furan-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 81402788
N-[1-(5-bromofuran-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 104651994
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
6-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 43098081
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
1,1-dioxo-N-[1-(1,3-thiazol-4-yl)ethyl]thiolan-3-amine
CID 115878917

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine (CID 97229340) is (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine is C[C@H](N[C@H]1CCS(=O)(=O)C1)c1ccc(SC(F)F)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is SHIUWWVZGWQYFZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17F2NO2S2/c1-9(16-11-6-7-20(17,18)8-11)10-2-4-12(5-3-10)19-13(14)15/h2-5,9,11,13,16H,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 321.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 97229340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).