butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate

C14H21NO5S — CID 88712916

IUPACbutyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(S)C(=O)OCCCC
InChIInChI=1S/C7H9NO3.C7H12O2S/c1-6(2)7(10)11-4-3-8-5-9;1-3-4-5-9-7(8)6(2)10/h1,3-4H2,2H3;10H,2-5H2,1H3
InChIKeyDFYLJRMXBDSZGW-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.21
Rot. Bonds8

About butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate

butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate (PubChem CID 88712916) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
PubChem CID88712916
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namebutyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(S)C(=O)OCCCC
InChIInChI=1S/C7H9NO3.C7H12O2S/c1-6(2)7(10)11-4-3-8-5-9;1-3-4-5-9-7(8)6(2)10/h1,3-4H2,2H3;10H,2-5H2,1H3
InChIKeyDFYLJRMXBDSZGW-UHFFFAOYSA-N
XLogP2.21
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
tetradecyl 2-sulfanylprop-2-enoate
CID 150466846
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 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 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate (CID 88712916) is butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN=C=O.C=C(S)C(=O)OCCCC.
What is the InChIKey of butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The InChIKey is DFYLJRMXBDSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C7H12O2S/c1-6(2)7(10)11-4-3-8-5-9;1-3-4-5-9-7(8)6(2)10/h1,3-4H2,2H3;10H,2-5H2,1H3.
What are the key properties of butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88712916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).