S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate

C13H15NOS2 — CID 170480099

IUPACS-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccccc1C(N)=S
InChIInChI=1S/C13H15NOS2/c1-10(15)17-9-5-4-7-11-6-2-3-8-12(11)13(14)16/h2-4,6-8H,5,9H2,1H3,(H2,14,16)
InChIKeyGYKZXYPKFMVRQN-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.00
Rot. Bonds5

About S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate

S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480099) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
PubChem CID170480099
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC NameS-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccccc1C(N)=S
InChIInChI=1S/C13H15NOS2/c1-10(15)17-9-5-4-7-11-6-2-3-8-12(11)13(14)16/h2-4,6-8H,5,9H2,1H3,(H2,14,16)
InChIKeyGYKZXYPKFMVRQN-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-enyl)benzenecarbothioamide
CID 169453311
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
2-(3-chloroprop-1-enyl)benzenecarbothioamide
CID 169477321
1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 170480895
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170480310

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate (CID 170480099) is S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccccc1C(N)=S.
What is the InChIKey of S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate?
The InChIKey is GYKZXYPKFMVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-10(15)17-9-5-4-7-11-6-2-3-8-12(11)13(14)16/h2-4,6-8H,5,9H2,1H3,(H2,14,16).
What are the key properties of S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate?
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate has a molecular weight of 265.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).