S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate

C8H10O3S2 — CID 174648085

IUPACS-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate
SMILESCC=CC(=O)SOSC(=O)/C=C/C
InChIInChI=1S/C8H10O3S2/c1-3-5-7(9)12-11-13-8(10)6-4-2/h3-6H,1-2H3/b5-3+,6-4?
InChIKeyBCTZGLJTKWXRBG-UHMKDZKBSA-N
MW218.30 g/mol
LogP2.50
Rot. Bonds4

About S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate

S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate (PubChem CID 174648085) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate.

Molecular Properties

Compound NameS-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate
PubChem CID174648085
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC NameS-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate
SMILESCC=CC(=O)SOSC(=O)/C=C/C
InChIInChI=1S/C8H10O3S2/c1-3-5-7(9)12-11-13-8(10)6-4-2/h3-6H,1-2H3/b5-3+,6-4?
InChIKeyBCTZGLJTKWXRBG-UHMKDZKBSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hepta-2,5-dien-4-one
CID 54179619
formamido but-2-enoate
CID 141290762
but-2-enoic acid;formic acid
CID 53399155
pent-3-en-2-one
CID 12248
(E)-but-2-enoic acid
CID 637090
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
methyl but-2-enoate;hydrochloride
CID 174681562
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
N-(trihydroxymethyl)but-2-enamide
CID 154354345
barium(2+);but-2-enoic acid;hydride
CID 173455030

Frequently Asked Questions

What is the IUPAC name of S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate?
The IUPAC name of S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate (CID 174648085) is S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate.
What is the SMILES notation for S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate?
The canonical SMILES for S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate is CC=CC(=O)SOSC(=O)/C=C/C.
What is the InChIKey of S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate?
The InChIKey is BCTZGLJTKWXRBG-UHMKDZKBSA-N. The full InChI is InChI=1S/C8H10O3S2/c1-3-5-7(9)12-11-13-8(10)6-4-2/h3-6H,1-2H3/b5-3+,6-4?.
What are the key properties of S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate?
S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate has a molecular weight of 218.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-but-2-enoyl]sulfanyloxy but-2-enethioate is sourced from PubChem (CID 174648085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).