2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol

C16H16O2S3 — CID 159478265

IUPAC2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol
SMILESC=C(C)C(=O)O.Sc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10S3.C4H6O2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-3(2)4(5)6/h1-8,13-14H;1H2,2H3,(H,5,6)
InChIKeyLWQVFLPNTQNITC-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.06
Rot. Bonds3

About 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol

2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol (PubChem CID 159478265) has the molecular formula C16H16O2S3 and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol
PubChem CID159478265
Molecular FormulaC16H16O2S3
Molecular Weight336.50 g/mol
Exact Mass336.03
IUPAC Name2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol
SMILESC=C(C)C(=O)O.Sc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10S3.C4H6O2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-3(2)4(5)6/h1-8,13-14H;1H2,2H3,(H,5,6)
InChIKeyLWQVFLPNTQNITC-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The IUPAC name of 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol (CID 159478265) is 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol.
What is the SMILES notation for 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The canonical SMILES for 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol is C=C(C)C(=O)O.Sc1ccc(Sc2ccc(S)cc2)cc1.
What is the InChIKey of 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The InChIKey is LWQVFLPNTQNITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S3.C4H6O2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-3(2)4(5)6/h1-8,13-14H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol?
2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol has a molecular weight of 336.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;4-(4-sulfanylphenyl)sulfanylbenzenethiol is sourced from PubChem (CID 159478265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).