ethyl N-[(Z)-pent-2-enyl]ethanimidothioate

C9H17NS — CID 121330080

IUPACethyl N-[(Z)-pent-2-enyl]ethanimidothioate
SMILESCC/C=C\C/N=C(\C)SCC
InChIInChI=1S/C9H17NS/c1-4-6-7-8-10-9(3)11-5-2/h6-7H,4-5,8H2,1-3H3/b7-6-,10-9+
InChIKeyMKOGRWHVDNAKSJ-IXWMQOLASA-N
MW171.31 g/mol
LogP3.12
Rot. Bonds4

About ethyl N-[(Z)-pent-2-enyl]ethanimidothioate

ethyl N-[(Z)-pent-2-enyl]ethanimidothioate (PubChem CID 121330080) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is ethyl N-[(Z)-pent-2-enyl]ethanimidothioate.

Molecular Properties

Compound Nameethyl N-[(Z)-pent-2-enyl]ethanimidothioate
PubChem CID121330080
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Nameethyl N-[(Z)-pent-2-enyl]ethanimidothioate
SMILESCC/C=C\C/N=C(\C)SCC
InChIInChI=1S/C9H17NS/c1-4-6-7-8-10-9(3)11-5-2/h6-7H,4-5,8H2,1-3H3/b7-6-,10-9+
InChIKeyMKOGRWHVDNAKSJ-IXWMQOLASA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-pent-2-enyl]ethanimidothioate?
The IUPAC name of ethyl N-[(Z)-pent-2-enyl]ethanimidothioate (CID 121330080) is ethyl N-[(Z)-pent-2-enyl]ethanimidothioate.
What is the SMILES notation for ethyl N-[(Z)-pent-2-enyl]ethanimidothioate?
The canonical SMILES for ethyl N-[(Z)-pent-2-enyl]ethanimidothioate is CC/C=C\C/N=C(\C)SCC.
What is the InChIKey of ethyl N-[(Z)-pent-2-enyl]ethanimidothioate?
The InChIKey is MKOGRWHVDNAKSJ-IXWMQOLASA-N. The full InChI is InChI=1S/C9H17NS/c1-4-6-7-8-10-9(3)11-5-2/h6-7H,4-5,8H2,1-3H3/b7-6-,10-9+.
What are the key properties of ethyl N-[(Z)-pent-2-enyl]ethanimidothioate?
ethyl N-[(Z)-pent-2-enyl]ethanimidothioate has a molecular weight of 171.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-pent-2-enyl]ethanimidothioate is sourced from PubChem (CID 121330080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).