(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine

C8H16F3NOS — CID 88945212

IUPAC(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine
SMILESCCCCSN[C@@H](OCC)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-5-6-14-12-7(13-4-2)8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyVTQWBZJCMMAMJG-ZETCQYMHSA-N
MW231.28 g/mol
LogP2.95
Rot. Bonds7

About (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine

(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine (PubChem CID 88945212) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine
PubChem CID88945212
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine
SMILESCCCCSN[C@@H](OCC)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-5-6-14-12-7(13-4-2)8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyVTQWBZJCMMAMJG-ZETCQYMHSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-2,2,2-trifluoro-N-methylethanamine
CID 58790311
1-butylsulfanyl-1-ethoxybutane
CID 141009486
1-ethoxy-2,2,2-trifluoroethanol
CID 9897
N-pentylsulfanyl-2-(trifluoromethyl)heptanamide
CID 174529612
butane;ethane;N-octylsulfanylhexadecan-8-amine
CID 156639827
(1S)-N-butylsulfanyl-1-(4-methylphenyl)ethanamine
CID 142359966
1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
CID 11506712
1-chloro-1-ethoxypentane
CID 19848155
butyl-(2-ethoxypropyl)-ethyl-propylazanium
CID 170124397

Frequently Asked Questions

What is the IUPAC name of (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine (CID 88945212) is (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine is CCCCSN[C@@H](OCC)C(F)(F)F.
What is the InChIKey of (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine?
The InChIKey is VTQWBZJCMMAMJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-3-5-6-14-12-7(13-4-2)8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine?
(1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine has a molecular weight of 231.28 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-butylsulfanyl-1-ethoxy-2,2,2-trifluoroethanamine is sourced from PubChem (CID 88945212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).