S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate

C24H34O4S5 — CID 59110863

IUPACS-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)CCCSCC(SCCCC(=O)C=C)C(CSC(=O)C=C)SCCSC(=O)C=C
InChIInChI=1S/C24H34O4S5/c1-5-19(25)11-9-13-29-17-21(30-14-10-12-20(26)6-2)22(18-33-24(28)8-4)31-15-16-32-23(27)7-3/h5-8,21-22H,1-4,9-18H2
InChIKeyBSUDDDLYOCTCHI-UHFFFAOYSA-N
MW546.87 g/mol
LogP5.89
Rot. Bonds22

About S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate

S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate (PubChem CID 59110863) has the molecular formula C24H34O4S5 and a molecular weight of 546.87 g/mol. Its IUPAC name is S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate
PubChem CID59110863
Molecular FormulaC24H34O4S5
Molecular Weight546.87 g/mol
Exact Mass546.11
IUPAC NameS-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)CCCSCC(SCCCC(=O)C=C)C(CSC(=O)C=C)SCCSC(=O)C=C
InChIInChI=1S/C24H34O4S5/c1-5-19(25)11-9-13-29-17-21(30-14-10-12-20(26)6-2)22(18-33-24(28)8-4)31-15-16-32-23(27)7-3/h5-8,21-22H,1-4,9-18H2
InChIKeyBSUDDDLYOCTCHI-UHFFFAOYSA-N
XLogP5.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.87
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate?
The IUPAC name of S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate (CID 59110863) is S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate is C=CC(=O)CCCSCC(SCCCC(=O)C=C)C(CSC(=O)C=C)SCCSC(=O)C=C.
What is the InChIKey of S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate?
The InChIKey is BSUDDDLYOCTCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S5/c1-5-19(25)11-9-13-29-17-21(30-14-10-12-20(26)6-2)22(18-33-24(28)8-4)31-15-16-32-23(27)7-3/h5-8,21-22H,1-4,9-18H2.
What are the key properties of S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate?
S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate has a molecular weight of 546.87 g/mol, XLogP of 5.89, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3,4-bis(4-oxohex-5-enylsulfanyl)-1-prop-2-enoylsulfanylbutan-2-yl]sulfanylethyl] prop-2-enethioate is sourced from PubChem (CID 59110863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).