S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate

C10H14O2S2 — CID 139710408

IUPACS-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
SMILESC=CC(=O)SCCCCSC(=O)C=C
InChIInChI=1S/C10H14O2S2/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2
InChIKeyPGFWNUKKXDXQDU-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.66
Rot. Bonds7

About S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate

S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate (PubChem CID 139710408) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
PubChem CID139710408
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC NameS-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
SMILESC=CC(=O)SCCCCSC(=O)C=C
InChIInChI=1S/C10H14O2S2/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2
InChIKeyPGFWNUKKXDXQDU-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate?
The IUPAC name of S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate (CID 139710408) is S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate.
What is the SMILES notation for S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate?
The canonical SMILES for S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate is C=CC(=O)SCCCCSC(=O)C=C.
What is the InChIKey of S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate?
The InChIKey is PGFWNUKKXDXQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2.
What are the key properties of S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate?
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate has a molecular weight of 230.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate is sourced from PubChem (CID 139710408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).