phenylmethanethiol;prop-2-enoate

C10H11O2S- — CID 21261742

IUPACphenylmethanethiol;prop-2-enoate
SMILESC=CC(=O)[O-].SCc1ccccc1
InChIInChI=1S/C7H8S.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8H,6H2;2H,1H2,(H,4,5)/p-1
InChIKeyOBFRFCIHSAOUGJ-UHFFFAOYSA-M
MW195.26 g/mol
LogP1.04
Rot. Bonds2

About phenylmethanethiol;prop-2-enoate

phenylmethanethiol;prop-2-enoate (PubChem CID 21261742) has the molecular formula C10H11O2S- and a molecular weight of 195.26 g/mol. Its IUPAC name is phenylmethanethiol;prop-2-enoate.

Molecular Properties

Compound Namephenylmethanethiol;prop-2-enoate
PubChem CID21261742
Molecular FormulaC10H11O2S-
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Namephenylmethanethiol;prop-2-enoate
SMILESC=CC(=O)[O-].SCc1ccccc1
InChIInChI=1S/C7H8S.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8H,6H2;2H,1H2,(H,4,5)/p-1
InChIKeyOBFRFCIHSAOUGJ-UHFFFAOYSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;prop-2-enoate;styrene
CID 163806706
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
1,1'-biphenyl;phenylmethanethiol
CID 172707526
phenylmethanethiol;propane
CID 156646136
benzyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132649
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
N-methoxyacetamide;phenylmethanethiol
CID 174821078
lithium 2-phenylacetate
CID 19205773
prop-2-enoate;tin(4+)
CID 22321076
europium(2+);bis(prop-2-enoate)
CID 19816716
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942

Frequently Asked Questions

What is the IUPAC name of phenylmethanethiol;prop-2-enoate?
The IUPAC name of phenylmethanethiol;prop-2-enoate (CID 21261742) is phenylmethanethiol;prop-2-enoate.
What is the SMILES notation for phenylmethanethiol;prop-2-enoate?
The canonical SMILES for phenylmethanethiol;prop-2-enoate is C=CC(=O)[O-].SCc1ccccc1.
What is the InChIKey of phenylmethanethiol;prop-2-enoate?
The InChIKey is OBFRFCIHSAOUGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8S.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8H,6H2;2H,1H2,(H,4,5)/p-1.
What are the key properties of phenylmethanethiol;prop-2-enoate?
phenylmethanethiol;prop-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanethiol;prop-2-enoate is sourced from PubChem (CID 21261742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).