(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate

C9H13NO3S — CID 175088450

IUPAC(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)CN=C=S
InChIInChI=1S/C9H13NO3S/c1-7(2)9(12)13-4-3-8(11)5-10-6-14/h8,11H,1,3-5H2,2H3
InChIKeySHSBSOXCHWVZFF-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.96
Rot. Bonds6

About (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate

(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate (PubChem CID 175088450) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
PubChem CID175088450
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)CN=C=S
InChIInChI=1S/C9H13NO3S/c1-7(2)9(12)13-4-3-8(11)5-10-6-14/h8,11H,1,3-5H2,2H3
InChIKeySHSBSOXCHWVZFF-UHFFFAOYSA-N
XLogP0.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 22641153
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
3-(2-silyloxyethoxy)butyl 2-methylprop-2-enoate
CID 173268327
4-(2-methylprop-2-enoyloxy)butan-2-ylphosphonic acid
CID 87771040

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate?
The IUPAC name of (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate (CID 175088450) is (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(O)CN=C=S.
What is the InChIKey of (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate?
The InChIKey is SHSBSOXCHWVZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(2)9(12)13-4-3-8(11)5-10-6-14/h8,11H,1,3-5H2,2H3.
What are the key properties of (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate?
(3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate has a molecular weight of 215.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-isothiocyanatobutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 175088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).