S-butyl 2-methylbut-3-enethioate

C9H16OS — CID 19076167

IUPACS-butyl 2-methylbut-3-enethioate
SMILESC=CC(C)C(=O)SCCCC
InChIInChI=1S/C9H16OS/c1-4-6-7-11-9(10)8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyCWYVPXBRFCXENP-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.87
Rot. Bonds5

About S-butyl 2-methylbut-3-enethioate

S-butyl 2-methylbut-3-enethioate (PubChem CID 19076167) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-butyl 2-methylbut-3-enethioate.

Molecular Properties

Compound NameS-butyl 2-methylbut-3-enethioate
PubChem CID19076167
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-butyl 2-methylbut-3-enethioate
SMILESC=CC(C)C(=O)SCCCC
InChIInChI=1S/C9H16OS/c1-4-6-7-11-9(10)8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyCWYVPXBRFCXENP-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-Prenyl thioisobutyrate
CID 71438214
s-3-Methylbutenyl thioacetate
CID 87148588
2(5H)-Thiophenone,3-methyl-
CID 141825
S-ethyl 2-(trifluoromethyl)but-3-enethioate
CID 20274258
s-But-3-en-1-yl ethanethioate
CID 242800
S-prop-2-enyl but-3-enethioate
CID 173499912
S-butyl 4-methylpent-3-enethioate
CID 11275467
S-propan-2-yl 4-methylpent-3-enethioate
CID 85775072
S-tert-butyl pent-4-enethioate
CID 318927
2-(4-Pentenylthio)-2-methylpropanal
CID 10241266
2-(3-Butenylthio)-2-methylpropanal
CID 10464580
S-but-3-en-2-yl 2,2-dimethylbutanethioate
CID 18731095

Frequently Asked Questions

What is the IUPAC name of S-butyl 2-methylbut-3-enethioate?
The IUPAC name of S-butyl 2-methylbut-3-enethioate (CID 19076167) is S-butyl 2-methylbut-3-enethioate.
What is the SMILES notation for S-butyl 2-methylbut-3-enethioate?
The canonical SMILES for S-butyl 2-methylbut-3-enethioate is C=CC(C)C(=O)SCCCC.
What is the InChIKey of S-butyl 2-methylbut-3-enethioate?
The InChIKey is CWYVPXBRFCXENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-6-7-11-9(10)8(3)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of S-butyl 2-methylbut-3-enethioate?
S-butyl 2-methylbut-3-enethioate has a molecular weight of 172.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-methylbut-3-enethioate is sourced from PubChem (CID 19076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).