(Z)-2-methyl-4-phenylbut-3-enethioic S-acid

C11H12OS — CID 118703780

IUPAC(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
SMILESCC(/C=C\c1ccccc1)C(=O)S
InChIInChI=1S/C11H12OS/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,12,13)/b8-7-
InChIKeyNOZZZNDOVJXOCG-FPLPWBNLSA-N
MW192.28 g/mol
LogP2.79
Rot. Bonds3

About (Z)-2-methyl-4-phenylbut-3-enethioic S-acid

(Z)-2-methyl-4-phenylbut-3-enethioic S-acid (PubChem CID 118703780) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is (Z)-2-methyl-4-phenylbut-3-enethioic S-acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
PubChem CID118703780
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
SMILESCC(/C=C\c1ccccc1)C(=O)S
InChIInChI=1S/C11H12OS/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,12,13)/b8-7-
InChIKeyNOZZZNDOVJXOCG-FPLPWBNLSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenyl (E)-2-methyl-4-phenylbut-3-enoate
CID 11482156
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
(E)-3-amino-2-methyl-5-phenylpent-4-enoic acid
CID 18957413
acetic acid;stilbene
CID 172803728
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-phenylbut-3-enethioic S-acid?
The IUPAC name of (Z)-2-methyl-4-phenylbut-3-enethioic S-acid (CID 118703780) is (Z)-2-methyl-4-phenylbut-3-enethioic S-acid.
What is the SMILES notation for (Z)-2-methyl-4-phenylbut-3-enethioic S-acid?
The canonical SMILES for (Z)-2-methyl-4-phenylbut-3-enethioic S-acid is CC(/C=C\c1ccccc1)C(=O)S.
What is the InChIKey of (Z)-2-methyl-4-phenylbut-3-enethioic S-acid?
The InChIKey is NOZZZNDOVJXOCG-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H12OS/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-9H,1H3,(H,12,13)/b8-7-.
What are the key properties of (Z)-2-methyl-4-phenylbut-3-enethioic S-acid?
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid has a molecular weight of 192.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-phenylbut-3-enethioic S-acid is sourced from PubChem (CID 118703780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).