S-prop-2-enyl but-3-enethioate

C7H10OS — CID 173499912

IUPACS-prop-2-enyl but-3-enethioate
SMILESC=CCSC(=O)CC=C
InChIInChI=1S/C7H10OS/c1-3-5-7(8)9-6-4-2/h3-4H,1-2,5-6H2
InChIKeyZTHZZBPDCKLCSY-UHFFFAOYSA-N
MW142.22 g/mol
LogP2.01
Rot. Bonds4

About S-prop-2-enyl but-3-enethioate

S-prop-2-enyl but-3-enethioate (PubChem CID 173499912) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is S-prop-2-enyl but-3-enethioate.

Molecular Properties

Compound NameS-prop-2-enyl but-3-enethioate
PubChem CID173499912
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC NameS-prop-2-enyl but-3-enethioate
SMILESC=CCSC(=O)CC=C
InChIInChI=1S/C7H10OS/c1-3-5-7(8)9-6-4-2/h3-4H,1-2,5-6H2
InChIKeyZTHZZBPDCKLCSY-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 52.01
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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Related Compounds

Allyl thiopropionate
CID 61995
2(3H)-Thiophenone
CID 13740451
2-[But-3-enylthio]ethanal
CID 91749641
3,6-dihydro-2H-thiopyran-2-one
CID 13152956
Dihydrothi-azinone
CID 70007914
2-Carbonylthiophene
CID 87397358
S-pent-4-enyl ethanethioate
CID 91295644
s-But-3-en-1-yl ethanethioate
CID 242800
2-Butanone, 4-(2-propenylthio)-
CID 11815921
3-Prop-2-enylsulfanylbutan-2-one
CID 14764247
S-prop-2-enyl butanethioate
CID 15420665
S-hex-5-enyl ethanethioate
CID 10397081

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl but-3-enethioate?
The IUPAC name of S-prop-2-enyl but-3-enethioate (CID 173499912) is S-prop-2-enyl but-3-enethioate.
What is the SMILES notation for S-prop-2-enyl but-3-enethioate?
The canonical SMILES for S-prop-2-enyl but-3-enethioate is C=CCSC(=O)CC=C.
What is the InChIKey of S-prop-2-enyl but-3-enethioate?
The InChIKey is ZTHZZBPDCKLCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-3-5-7(8)9-6-4-2/h3-4H,1-2,5-6H2.
What are the key properties of S-prop-2-enyl but-3-enethioate?
S-prop-2-enyl but-3-enethioate has a molecular weight of 142.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl but-3-enethioate is sourced from PubChem (CID 173499912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).