benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane

C18H19NO2S2 — CID 175153529

IUPACbenzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
SMILESCCC.N#COC(=S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C8H5NOS.C7H6OS.C3H8/c9-6-10-8(11)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-3-2/h1-5H;1-5H,(H,8,9);3H2,1-2H3
InChIKeySHXQKZPGWZWOEB-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.03
Rot. Bonds2

About benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane

benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane (PubChem CID 175153529) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
PubChem CID175153529
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Namebenzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
SMILESCCC.N#COC(=S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C8H5NOS.C7H6OS.C3H8/c9-6-10-8(11)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-3-2/h1-5H;1-5H,(H,8,9);3H2,1-2H3
InChIKeySHXQKZPGWZWOEB-UHFFFAOYSA-N
XLogP5.03
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
CID 87087528
CID 87087528
benzenecarbothioic S-acid;2-(2-cyanopropyl)benzenecarbothioic S-acid
CID 87775736
benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate
CID 87518961
butan-1-amine;cyano benzoate
CID 156506579
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
1-phenylpropa-1,2-dienyl propanoate
CID 174457203
benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate
CID 87327992
benzenecarboperoxoic acid;propane
CID 87106834
3-cyano-2-phenylpent-2-enoic acid
CID 174922767
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane?
The IUPAC name of benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane (CID 175153529) is benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane.
What is the SMILES notation for benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane?
The canonical SMILES for benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane is CCC.N#COC(=S)c1ccccc1.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane?
The InChIKey is SHXQKZPGWZWOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS.C7H6OS.C3H8/c9-6-10-8(11)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;1-3-2/h1-5H;1-5H,(H,8,9);3H2,1-2H3.
What are the key properties of benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane?
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane has a molecular weight of 345.49 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane is sourced from PubChem (CID 175153529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).