S-cyclohexyl 2-propan-2-ylbut-3-enethioate

C13H22OS — CID 11276211

IUPACS-cyclohexyl 2-propan-2-ylbut-3-enethioate
SMILESC=CC(C(=O)SC1CCCCC1)C(C)C
InChIInChI=1S/C13H22OS/c1-4-12(10(2)3)13(14)15-11-8-6-5-7-9-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyLZTWQMHMWQTCDL-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.04
Rot. Bonds4

About S-cyclohexyl 2-propan-2-ylbut-3-enethioate

S-cyclohexyl 2-propan-2-ylbut-3-enethioate (PubChem CID 11276211) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is S-cyclohexyl 2-propan-2-ylbut-3-enethioate.

Molecular Properties

Compound NameS-cyclohexyl 2-propan-2-ylbut-3-enethioate
PubChem CID11276211
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC NameS-cyclohexyl 2-propan-2-ylbut-3-enethioate
SMILESC=CC(C(=O)SC1CCCCC1)C(C)C
InChIInChI=1S/C13H22OS/c1-4-12(10(2)3)13(14)15-11-8-6-5-7-9-11/h4,10-12H,1,5-9H2,2-3H3
InChIKeyLZTWQMHMWQTCDL-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 2-propan-2-ylbut-3-enethioate?
The IUPAC name of S-cyclohexyl 2-propan-2-ylbut-3-enethioate (CID 11276211) is S-cyclohexyl 2-propan-2-ylbut-3-enethioate.
What is the SMILES notation for S-cyclohexyl 2-propan-2-ylbut-3-enethioate?
The canonical SMILES for S-cyclohexyl 2-propan-2-ylbut-3-enethioate is C=CC(C(=O)SC1CCCCC1)C(C)C.
What is the InChIKey of S-cyclohexyl 2-propan-2-ylbut-3-enethioate?
The InChIKey is LZTWQMHMWQTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-4-12(10(2)3)13(14)15-11-8-6-5-7-9-11/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of S-cyclohexyl 2-propan-2-ylbut-3-enethioate?
S-cyclohexyl 2-propan-2-ylbut-3-enethioate has a molecular weight of 226.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 2-propan-2-ylbut-3-enethioate is sourced from PubChem (CID 11276211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).