(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene

C16H21ClF3N3O3S — CID 142618583

IUPAC(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Cl)cc1.NN/C(C(=O)O)=C(\N)SC1CCCCC1
InChIInChI=1S/C9H17N3O2S.C7H4ClF3O/c10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6;8-5-1-3-6(4-2-5)12-7(9,10)11/h6,12H,1-5,10-11H2,(H,13,14);1-4H/b8-7+;
InChIKeyHTZGWJBYJCBBGR-USRGLUTNSA-N
MW427.88 g/mol
LogP3.97
Rot. Bonds5

About (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene

(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene (PubChem CID 142618583) has the molecular formula C16H21ClF3N3O3S and a molecular weight of 427.88 g/mol. Its IUPAC name is (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
PubChem CID142618583
Molecular FormulaC16H21ClF3N3O3S
Molecular Weight427.88 g/mol
Exact Mass427.09
IUPAC Name(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccc(Cl)cc1.NN/C(C(=O)O)=C(\N)SC1CCCCC1
InChIInChI=1S/C9H17N3O2S.C7H4ClF3O/c10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6;8-5-1-3-6(4-2-5)12-7(9,10)11/h6,12H,1-5,10-11H2,(H,13,14);1-4H/b8-7+;
InChIKeyHTZGWJBYJCBBGR-USRGLUTNSA-N
XLogP3.97
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618046
(E)-3-amino-2-hydrazinyl-3-[4-(trifluoromethoxy)phenoxy]prop-2-enoic acid
CID 142618625
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618013
(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 124564880
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
CID 142617773
(Z)-3-amino-2-hydrazinyl-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enoic acid
CID 142618437
(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
CID 142617885
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
CID 142617914
[4-(trifluoromethoxy)phenyl] N-aminocarbamate
CID 143175748

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene?
The IUPAC name of (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene (CID 142618583) is (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene?
The canonical SMILES for (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccc(Cl)cc1.NN/C(C(=O)O)=C(\N)SC1CCCCC1.
What is the InChIKey of (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene?
The InChIKey is HTZGWJBYJCBBGR-USRGLUTNSA-N. The full InChI is InChI=1S/C9H17N3O2S.C7H4ClF3O/c10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6;8-5-1-3-6(4-2-5)12-7(9,10)11/h6,12H,1-5,10-11H2,(H,13,14);1-4H/b8-7+;.
What are the key properties of (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene?
(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene has a molecular weight of 427.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 142618583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).