S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate

C13H23NOS — CID 10776502

IUPACS-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate
SMILESC=CCSC(=O)/C=C(\NCCCC)C(C)C
InChIInChI=1S/C13H23NOS/c1-5-7-8-14-12(11(3)4)10-13(15)16-9-6-2/h6,10-11,14H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyAGOGKAVDSYFZGV-BENRWUELSA-N
MW241.40 g/mol
LogP3.36
Rot. Bonds8

About S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate

S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate (PubChem CID 10776502) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate.

Molecular Properties

Compound NameS-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate
PubChem CID10776502
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC NameS-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate
SMILESC=CCSC(=O)/C=C(\NCCCC)C(C)C
InChIInChI=1S/C13H23NOS/c1-5-7-8-14-12(11(3)4)10-13(15)16-9-6-2/h6,10-11,14H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyAGOGKAVDSYFZGV-BENRWUELSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate?
The IUPAC name of S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate (CID 10776502) is S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate.
What is the SMILES notation for S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate?
The canonical SMILES for S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate is C=CCSC(=O)/C=C(\NCCCC)C(C)C.
What is the InChIKey of S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate?
The InChIKey is AGOGKAVDSYFZGV-BENRWUELSA-N. The full InChI is InChI=1S/C13H23NOS/c1-5-7-8-14-12(11(3)4)10-13(15)16-9-6-2/h6,10-11,14H,2,5,7-9H2,1,3-4H3/b12-10-.
What are the key properties of S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate?
S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate has a molecular weight of 241.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl (Z)-3-(butylamino)-4-methylpent-2-enethioate is sourced from PubChem (CID 10776502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).