S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate

C6H11NO2S — CID 88837286

IUPACS-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
SMILESCCSC(=O)/C=C(/N)OC
InChIInChI=1S/C6H11NO2S/c1-3-10-6(8)4-5(7)9-2/h4H,3,7H2,1-2H3/b5-4-
InChIKeyHHAJWUPHBNLNTN-PLNGDYQASA-N
MW161.23 g/mol
LogP0.71
Rot. Bonds3

About S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate

S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate (PubChem CID 88837286) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate.

Molecular Properties

Compound NameS-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
PubChem CID88837286
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameS-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
SMILESCCSC(=O)/C=C(/N)OC
InChIInChI=1S/C6H11NO2S/c1-3-10-6(8)4-5(7)9-2/h4H,3,7H2,1-2H3/b5-4-
InChIKeyHHAJWUPHBNLNTN-PLNGDYQASA-N
XLogP0.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl carbamothioate
CID 12673087
S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
CID 11184482
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
CID 13275257
ethoxyethane;methyl carbamate
CID 18755981
S-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
S-ethyl (Z)-3-[methyl(trimethylsilyl)amino]but-2-enethioate
CID 87248717
methyl 2-ethylsulfanylprop-2-enoate
CID 14912192
S-ethyl (E)-hex-2-enethioate
CID 11400929
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
S-ethyl 2-methoxyethanethioate
CID 15145870
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
CID 144941805

Frequently Asked Questions

What is the IUPAC name of S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate?
The IUPAC name of S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate (CID 88837286) is S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate.
What is the SMILES notation for S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate?
The canonical SMILES for S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate is CCSC(=O)/C=C(/N)OC.
What is the InChIKey of S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate?
The InChIKey is HHAJWUPHBNLNTN-PLNGDYQASA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-10-6(8)4-5(7)9-2/h4H,3,7H2,1-2H3/b5-4-.
What are the key properties of S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate?
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate has a molecular weight of 161.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate is sourced from PubChem (CID 88837286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).