(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine

C11H18FNS — CID 163458330

IUPAC(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILESCCS[C@@H](C)NCC1=CC[C@@H](F)C=C1
InChIInChI=1S/C11H18FNS/c1-3-14-9(2)13-8-10-4-6-11(12)7-5-10/h4-6,9,11,13H,3,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyBMKLWZSKLGKSQN-ONGXEEELSA-N
MW215.34 g/mol
LogP2.90
Rot. Bonds5

About (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine

(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine (PubChem CID 163458330) has the molecular formula C11H18FNS and a molecular weight of 215.34 g/mol. Its IUPAC name is (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine
PubChem CID163458330
Molecular FormulaC11H18FNS
Molecular Weight215.34 g/mol
Exact Mass215.11
IUPAC Name(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILESCCS[C@@H](C)NCC1=CC[C@@H](F)C=C1
InChIInChI=1S/C11H18FNS/c1-3-14-9(2)13-8-10-4-6-11(12)7-5-10/h4-6,9,11,13H,3,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyBMKLWZSKLGKSQN-ONGXEEELSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine with MolForge

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Related Compounds

3-[(1Z,3E)-3-ethylsulfanyl-2-(trifluoromethyl)penta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
CID 143270831
(3E,5E)-3-fluoro-N-[(3Z,5Z)-hepta-3,5-dienyl]-5-methyl-6-(2,2,2-trifluoroethylsulfanyl)hepta-3,5-dien-2-amine
CID 156217980
(1Z)-N-methyl-8-thiatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine
CID 57106350
1-methyl-N-(2-methylsulfanylethyl)cyclohexa-2,4-dien-1-amine
CID 68440692
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
Ethane;5-ethenyl-4-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 141953486
Ethane;5-ethenyl-4-ethylsulfanyl-1,2,3,6-tetrahydropyridine
CID 141953489
ethane;4-[(2Z)-2-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]-2,5-dimethyl-2,3-dihydro-1,3-thiazole
CID 143039774
1-cyclohexa-1,5-dien-1-yl-N-[(trimethyl-lambda4-sulfanyl)methyl]methanamine
CID 143706641
2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]thiomorpholine
CID 145591283
ethane;(Z,2E)-N-ethyl-2-ethylidene-5-(ethylsulfinimidoyl)pent-3-en-1-amine
CID 145628500
(6E,8Z,10E)-6,8-dimethyl-1-thia-4-azacycloundeca-6,8,10-triene
CID 145654294

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine (CID 163458330) is (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine is CCS[C@@H](C)NCC1=CC[C@@H](F)C=C1.
What is the InChIKey of (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The InChIKey is BMKLWZSKLGKSQN-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18FNS/c1-3-14-9(2)13-8-10-4-6-11(12)7-5-10/h4-6,9,11,13H,3,7-8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine?
(1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine has a molecular weight of 215.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethylsulfanyl-N-[[(4R)-4-fluorocyclohexa-1,5-dien-1-yl]methyl]ethanamine is sourced from PubChem (CID 163458330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).