[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate

C12H21NO3S2 — CID 102590106

IUPAC[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CS)OC(=S)NCCCC
InChIInChI=1S/C12H21NO3S2/c1-4-5-6-13-12(18)16-10(8-17)7-15-11(14)9(2)3/h10,17H,2,4-8H2,1,3H3,(H,13,18)
InChIKeyXTYHXJKDAOJFKV-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.10
Rot. Bonds8

About [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate

[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate (PubChem CID 102590106) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate
PubChem CID102590106
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Name[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CS)OC(=S)NCCCC
InChIInChI=1S/C12H21NO3S2/c1-4-5-6-13-12(18)16-10(8-17)7-15-11(14)9(2)3/h10,17H,2,4-8H2,1,3H3,(H,13,18)
InChIKeyXTYHXJKDAOJFKV-UHFFFAOYSA-N
XLogP2.10
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
CID 158486593
2-[bis[1-(2-methylprop-2-enoyloxy)hexan-2-yloxy]phosphoryloxy]hexyl 2-methylprop-2-enoate
CID 90186256
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate (CID 102590106) is [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CS)OC(=S)NCCCC.
What is the InChIKey of [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate?
The InChIKey is XTYHXJKDAOJFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-4-5-6-13-12(18)16-10(8-17)7-15-11(14)9(2)3/h10,17H,2,4-8H2,1,3H3,(H,13,18).
What are the key properties of [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate?
[2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate has a molecular weight of 291.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamothioyloxy)-3-sulfanylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 102590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).