S-hexyl 2-methylprop-2-enethioate

C10H18OS — CID 11084579

IUPACS-hexyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCC
InChIInChI=1S/C10H18OS/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3
InChIKeyLVKXVKIKTAXDNC-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.40
Rot. Bonds6

About S-hexyl 2-methylprop-2-enethioate

S-hexyl 2-methylprop-2-enethioate (PubChem CID 11084579) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-hexyl 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-hexyl 2-methylprop-2-enethioate
PubChem CID11084579
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-hexyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCC
InChIInChI=1S/C10H18OS/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3
InChIKeyLVKXVKIKTAXDNC-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-hexyl 2-methylprop-2-enethioate?
The IUPAC name of S-hexyl 2-methylprop-2-enethioate (CID 11084579) is S-hexyl 2-methylprop-2-enethioate.
What is the SMILES notation for S-hexyl 2-methylprop-2-enethioate?
The canonical SMILES for S-hexyl 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCCCC.
What is the InChIKey of S-hexyl 2-methylprop-2-enethioate?
The InChIKey is LVKXVKIKTAXDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3.
What are the key properties of S-hexyl 2-methylprop-2-enethioate?
S-hexyl 2-methylprop-2-enethioate has a molecular weight of 186.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl 2-methylprop-2-enethioate is sourced from PubChem (CID 11084579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).