5-thiocyanatopentyl 2-methylprop-2-enoate

C10H15NO2S — CID 15153832

IUPAC5-thiocyanatopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCSC#N
InChIInChI=1S/C10H15NO2S/c1-9(2)10(12)13-6-4-3-5-7-14-8-11/h1,3-7H2,2H3
InChIKeyGSCIOWRMWFISCH-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.49
Rot. Bonds7

About 5-thiocyanatopentyl 2-methylprop-2-enoate

5-thiocyanatopentyl 2-methylprop-2-enoate (PubChem CID 15153832) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-thiocyanatopentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-thiocyanatopentyl 2-methylprop-2-enoate
PubChem CID15153832
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name5-thiocyanatopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCSC#N
InChIInChI=1S/C10H15NO2S/c1-9(2)10(12)13-6-4-3-5-7-14-8-11/h1,3-7H2,2H3
InChIKeyGSCIOWRMWFISCH-UHFFFAOYSA-N
XLogP2.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12-thiocyanatododecyl acetate
CID 129069437
9-thiocyanatononyl acetate
CID 129069422
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-heptylsulfanylbutyl 2-methylprop-2-enoate
CID 165355535
3-thiocyanatopropyl acetate
CID 10820856
10-thiocyanatodecyl prop-2-enoate
CID 15153835
octatetracontyl 2-methylprop-2-enoate
CID 141233444
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of 5-thiocyanatopentyl 2-methylprop-2-enoate?
The IUPAC name of 5-thiocyanatopentyl 2-methylprop-2-enoate (CID 15153832) is 5-thiocyanatopentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-thiocyanatopentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-thiocyanatopentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCSC#N.
What is the InChIKey of 5-thiocyanatopentyl 2-methylprop-2-enoate?
The InChIKey is GSCIOWRMWFISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-9(2)10(12)13-6-4-3-5-7-14-8-11/h1,3-7H2,2H3.
What are the key properties of 5-thiocyanatopentyl 2-methylprop-2-enoate?
5-thiocyanatopentyl 2-methylprop-2-enoate has a molecular weight of 213.30 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiocyanatopentyl 2-methylprop-2-enoate is sourced from PubChem (CID 15153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).