benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride

C18H19F2NO2S2 — CID 173002357

IUPACbenzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
SMILESCC(C)c1cccc(C(=O)S)c1C#N.F.F.O=C(S)c1ccccc1
InChIInChI=1S/C11H11NOS.C7H6OS.2FH/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12;8-7(9)6-4-2-1-3-5-6;;/h3-5,7H,1-2H3,(H,13,14);1-5H,(H,8,9);2*1H
InChIKeyCZAXUIZVHTZIFO-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.81
Rot. Bonds3

About benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride

benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride (PubChem CID 173002357) has the molecular formula C18H19F2NO2S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
PubChem CID173002357
Molecular FormulaC18H19F2NO2S2
Molecular Weight383.49 g/mol
Exact Mass383.08
IUPAC Namebenzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
SMILESCC(C)c1cccc(C(=O)S)c1C#N.F.F.O=C(S)c1ccccc1
InChIInChI=1S/C11H11NOS.C7H6OS.2FH/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12;8-7(9)6-4-2-1-3-5-6;;/h3-5,7H,1-2H3,(H,13,14);1-5H,(H,8,9);2*1H
InChIKeyCZAXUIZVHTZIFO-UHFFFAOYSA-N
XLogP4.81
TPSA57.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
CID 87775736
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
CID 87850676
2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
CID 131169213
3-acetyl-2-aminobenzonitrile
CID 45086189

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride?
The IUPAC name of benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride (CID 173002357) is benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride.
What is the SMILES notation for benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride?
The canonical SMILES for benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride is CC(C)c1cccc(C(=O)S)c1C#N.F.F.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride?
The InChIKey is CZAXUIZVHTZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS.C7H6OS.2FH/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12;8-7(9)6-4-2-1-3-5-6;;/h3-5,7H,1-2H3,(H,13,14);1-5H,(H,8,9);2*1H.
What are the key properties of benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride?
benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride has a molecular weight of 383.49 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride is sourced from PubChem (CID 173002357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).