S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate

C17H24OS — CID 163255422

IUPACS-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate
SMILESC/C=C(/C)[C@@H](CC)CC(=O)SCCc1ccccc1
InChIInChI=1S/C17H24OS/c1-4-14(3)16(5-2)13-17(18)19-12-11-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4-/t16-/m0/s1
InChIKeyZKXBNSYZFQEAEN-ZGGPYJKTSA-N
MW276.44 g/mol
LogP4.87
Rot. Bonds7

About S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate

S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate (PubChem CID 163255422) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate.

Molecular Properties

Compound NameS-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate
PubChem CID163255422
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC NameS-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate
SMILESC/C=C(/C)[C@@H](CC)CC(=O)SCCc1ccccc1
InChIInChI=1S/C17H24OS/c1-4-14(3)16(5-2)13-17(18)19-12-11-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4-/t16-/m0/s1
InChIKeyZKXBNSYZFQEAEN-ZGGPYJKTSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate?
The IUPAC name of S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate (CID 163255422) is S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate.
What is the SMILES notation for S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate?
The canonical SMILES for S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate is C/C=C(/C)[C@@H](CC)CC(=O)SCCc1ccccc1.
What is the InChIKey of S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate?
The InChIKey is ZKXBNSYZFQEAEN-ZGGPYJKTSA-N. The full InChI is InChI=1S/C17H24OS/c1-4-14(3)16(5-2)13-17(18)19-12-11-15-9-7-6-8-10-15/h4,6-10,16H,5,11-13H2,1-3H3/b14-4-/t16-/m0/s1.
What are the key properties of S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate?
S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate has a molecular weight of 276.44 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) (Z,3S)-3-ethyl-4-methylhex-4-enethioate is sourced from PubChem (CID 163255422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).