O-butyl 2-methylpent-4-enethioate

C10H18OS — CID 54255765

IUPACO-butyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=S)OCCCC
InChIInChI=1S/C10H18OS/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyQZYMQEHYVVZVQO-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.34
Rot. Bonds6

About O-butyl 2-methylpent-4-enethioate

O-butyl 2-methylpent-4-enethioate (PubChem CID 54255765) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is O-butyl 2-methylpent-4-enethioate.

Molecular Properties

Compound NameO-butyl 2-methylpent-4-enethioate
PubChem CID54255765
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameO-butyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=S)OCCCC
InChIInChI=1S/C10H18OS/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyQZYMQEHYVVZVQO-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 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 ≤ 53.34
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-methylpent-4-enoate
CID 91695095
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443
O-dodecyl 2-hydroxypropanethioate
CID 88776030
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
heptyl 2-(methoxycarbonylamino)pent-4-enoate
CID 91713240
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
dibutyl 2-prop-2-enylbutanedioate
CID 13194779
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915

Frequently Asked Questions

What is the IUPAC name of O-butyl 2-methylpent-4-enethioate?
The IUPAC name of O-butyl 2-methylpent-4-enethioate (CID 54255765) is O-butyl 2-methylpent-4-enethioate.
What is the SMILES notation for O-butyl 2-methylpent-4-enethioate?
The canonical SMILES for O-butyl 2-methylpent-4-enethioate is C=CCC(C)C(=S)OCCCC.
What is the InChIKey of O-butyl 2-methylpent-4-enethioate?
The InChIKey is QZYMQEHYVVZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of O-butyl 2-methylpent-4-enethioate?
O-butyl 2-methylpent-4-enethioate has a molecular weight of 186.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 2-methylpent-4-enethioate is sourced from PubChem (CID 54255765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).