S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate

C9H16OS2 — CID 21160498

IUPACS-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
SMILESCCS/C(C)=C\C(=O)SC(C)C
InChIInChI=1S/C9H16OS2/c1-5-11-8(4)6-9(10)12-7(2)3/h6-7H,5H2,1-4H3/b8-6-
InChIKeyUXOOFPWRVRBLIY-VURMDHGXSA-N
MW204.36 g/mol
LogP3.31
Rot. Bonds4

About S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate

S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate (PubChem CID 21160498) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate.

Molecular Properties

Compound NameS-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
PubChem CID21160498
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC NameS-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
SMILESCCS/C(C)=C\C(=O)SC(C)C
InChIInChI=1S/C9H16OS2/c1-5-11-8(4)6-9(10)12-7(2)3/h6-7H,5H2,1-4H3/b8-6-
InChIKeyUXOOFPWRVRBLIY-VURMDHGXSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl ethylsulfanylformate
CID 130241009
S-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
(E)-3-ethylsulfanylhex-3-ene-2,5-dione
CID 88848956
ethane;(Z)-2-ethylsulfanylpent-2-ene
CID 143358355
(E)-1,1-diethoxy-3-ethylsulfanylbut-2-ene
CID 13173023
1,1-diethoxy-3-ethylsulfanylbut-2-ene
CID 71322262
(3Z)-4-ethylsulfanylpenta-1,3-diene
CID 143409580
N-(1-ethylsulfanyl-3-methylbut-1-enyl)acetamide
CID 123758494
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
CID 88837286
S-ethyl (Z)-3-[methyl(trimethylsilyl)amino]but-2-enethioate
CID 87248717
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
2-ethylsulfanylcarbothioylsulfanylpropanal
CID 175840880

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate?
The IUPAC name of S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate (CID 21160498) is S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate.
What is the SMILES notation for S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate?
The canonical SMILES for S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate is CCS/C(C)=C\C(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate?
The InChIKey is UXOOFPWRVRBLIY-VURMDHGXSA-N. The full InChI is InChI=1S/C9H16OS2/c1-5-11-8(4)6-9(10)12-7(2)3/h6-7H,5H2,1-4H3/b8-6-.
What are the key properties of S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate?
S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate has a molecular weight of 204.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate is sourced from PubChem (CID 21160498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).