(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol

C23H26F2N4O6S — CID 87244001

IUPAC(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol
SMILESCCC(N)(CC(O)[C@@H](O)C[C@](CC)(N=C=S)c1cc([N+](=O)[O-])ccc1F)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H26F2N4O6S/c1-3-22(26,16-9-14(28(32)33)5-7-18(16)24)11-20(30)21(31)12-23(4-2,27-13-36)17-10-15(29(34)35)6-8-19(17)25/h5-10,20-21,30-31H,3-4,11-12,26H2,1-2H3/t20?,21-,22?,23-/m0/s1
InChIKeyDLDPVWSASWCCCX-ZWDXQAFOSA-N
MW524.55 g/mol
LogP4.26
Rot. Bonds12

About (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol

(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol (PubChem CID 87244001) has the molecular formula C23H26F2N4O6S and a molecular weight of 524.55 g/mol. Its IUPAC name is (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol.

Molecular Properties

Compound Name(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol
PubChem CID87244001
Molecular FormulaC23H26F2N4O6S
Molecular Weight524.55 g/mol
Exact Mass524.15
IUPAC Name(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol
SMILESCCC(N)(CC(O)[C@@H](O)C[C@](CC)(N=C=S)c1cc([N+](=O)[O-])ccc1F)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H26F2N4O6S/c1-3-22(26,16-9-14(28(32)33)5-7-18(16)24)11-20(30)21(31)12-23(4-2,27-13-36)17-10-15(29(34)35)6-8-19(17)25/h5-10,20-21,30-31H,3-4,11-12,26H2,1-2H3/t20?,21-,22?,23-/m0/s1
InChIKeyDLDPVWSASWCCCX-ZWDXQAFOSA-N
XLogP4.26
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
CID 86651933
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(2S)-2-amino-N-(2-fluoro-4-nitrophenyl)butanamide
CID 79023514
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol?
The IUPAC name of (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol (CID 87244001) is (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol.
What is the SMILES notation for (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol?
The canonical SMILES for (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol is CCC(N)(CC(O)[C@@H](O)C[C@](CC)(N=C=S)c1cc([N+](=O)[O-])ccc1F)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol?
The InChIKey is DLDPVWSASWCCCX-ZWDXQAFOSA-N. The full InChI is InChI=1S/C23H26F2N4O6S/c1-3-22(26,16-9-14(28(32)33)5-7-18(16)24)11-20(30)21(31)12-23(4-2,27-13-36)17-10-15(29(34)35)6-8-19(17)25/h5-10,20-21,30-31H,3-4,11-12,26H2,1-2H3/t20?,21-,22?,23-/m0/s1.
What are the key properties of (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol?
(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol has a molecular weight of 524.55 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol is sourced from PubChem (CID 87244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).