benzylsulfanylmethyl prop-2-enoate

C11H12O2S — CID 141067700

IUPACbenzylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSCc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-11(12)13-9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyZJFRMUBSHGWKHE-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.61
Rot. Bonds5

About benzylsulfanylmethyl prop-2-enoate

benzylsulfanylmethyl prop-2-enoate (PubChem CID 141067700) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is benzylsulfanylmethyl prop-2-enoate.

Molecular Properties

Compound Namebenzylsulfanylmethyl prop-2-enoate
PubChem CID141067700
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namebenzylsulfanylmethyl prop-2-enoate
SMILESC=CC(=O)OCSCc1ccccc1
InChIInChI=1S/C11H12O2S/c1-2-11(12)13-9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyZJFRMUBSHGWKHE-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
benzylsulfanylmethyl 2-aminoacetate
CID 67654488
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
N,N-bis(benzylsulfanylmethyl)prop-2-enamide
CID 57114251
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-(dibenzylamino)ethyl prop-2-enoate
CID 18943210
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
3-(2-phenylethoxy)propyl prop-2-enoate
CID 141394105

Frequently Asked Questions

What is the IUPAC name of benzylsulfanylmethyl prop-2-enoate?
The IUPAC name of benzylsulfanylmethyl prop-2-enoate (CID 141067700) is benzylsulfanylmethyl prop-2-enoate.
What is the SMILES notation for benzylsulfanylmethyl prop-2-enoate?
The canonical SMILES for benzylsulfanylmethyl prop-2-enoate is C=CC(=O)OCSCc1ccccc1.
What is the InChIKey of benzylsulfanylmethyl prop-2-enoate?
The InChIKey is ZJFRMUBSHGWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-11(12)13-9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of benzylsulfanylmethyl prop-2-enoate?
benzylsulfanylmethyl prop-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylmethyl prop-2-enoate is sourced from PubChem (CID 141067700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).