benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid

C18H17NO2S2 — CID 87775736

IUPACbenzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
SMILESCC(C#N)Cc1ccccc1C(=O)S.O=C(S)c1ccccc1
InChIInChI=1S/C11H11NOS.C7H6OS/c1-8(7-12)6-9-4-2-3-5-10(9)11(13)14;8-7(9)6-4-2-1-3-5-6/h2-5,8H,6H2,1H3,(H,13,14);1-5H,(H,8,9)
InChIKeyNWEXCDSGHMRMES-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.22
Rot. Bonds4

About benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid

benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid (PubChem CID 87775736) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
PubChem CID87775736
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Namebenzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
SMILESCC(C#N)Cc1ccccc1C(=O)S.O=C(S)c1ccccc1
InChIInChI=1S/C11H11NOS.C7H6OS/c1-8(7-12)6-9-4-2-3-5-10(9)11(13)14;8-7(9)6-4-2-1-3-5-6/h2-5,8H,6H2,1H3,(H,13,14);1-5H,(H,8,9)
InChIKeyNWEXCDSGHMRMES-UHFFFAOYSA-N
XLogP4.22
TPSA57.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.22
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

3-(2-acetylphenyl)-2-methylpropanenitrile
CID 10750083
benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
CID 173002357
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529
[2-(2-aminopropyl)phenyl]-phenylmethanone
CID 130367835
2-(2-cyanopropylcarbamoyl)benzoic acid
CID 62666773
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
[2-(2,3-dihydroxypropyl)phenyl]-phenylmethanone
CID 174521590
2-[[2-cyanopropyl(methyl)amino]methyl]benzohydrazide
CID 63583398
CID 88763605
CID 88763605

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid?
The IUPAC name of benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid (CID 87775736) is benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid.
What is the SMILES notation for benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid?
The canonical SMILES for benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid is CC(C#N)Cc1ccccc1C(=O)S.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid?
The InChIKey is NWEXCDSGHMRMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS.C7H6OS/c1-8(7-12)6-9-4-2-3-5-10(9)11(13)14;8-7(9)6-4-2-1-3-5-6/h2-5,8H,6H2,1H3,(H,13,14);1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid?
benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid has a molecular weight of 343.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid is sourced from PubChem (CID 87775736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).