benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene

C23H19ClO2S2 — CID 175437974

IUPACbenzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene
SMILESCC#Cc1ccccc1.O=C(S)c1ccc(Cl)cc1.O=C(S)c1ccccc1
InChIInChI=1S/C9H8.C7H5ClOS.C7H6OS/c1-2-6-9-7-4-3-5-8-9;8-6-3-1-5(2-4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h3-5,7-8H,1H3;1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyZAJFEOCCNZCPKK-UHFFFAOYSA-N
MW426.99 g/mol
LogP6.22
Rot. Bonds2

About benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene

benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene (PubChem CID 175437974) has the molecular formula C23H19ClO2S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene
PubChem CID175437974
Molecular FormulaC23H19ClO2S2
Molecular Weight426.99 g/mol
Exact Mass426.05
IUPAC Namebenzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene
SMILESCC#Cc1ccccc1.O=C(S)c1ccc(Cl)cc1.O=C(S)c1ccccc1
InChIInChI=1S/C9H8.C7H5ClOS.C7H6OS/c1-2-6-9-7-4-3-5-8-9;8-6-3-1-5(2-4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h3-5,7-8H,1H3;1-4H,(H,9,10);1-5H,(H,8,9)
InChIKeyZAJFEOCCNZCPKK-UHFFFAOYSA-N
XLogP6.22
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene?
The IUPAC name of benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene (CID 175437974) is benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene.
What is the SMILES notation for benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene?
The canonical SMILES for benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene is CC#Cc1ccccc1.O=C(S)c1ccc(Cl)cc1.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene?
The InChIKey is ZAJFEOCCNZCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C7H5ClOS.C7H6OS/c1-2-6-9-7-4-3-5-8-9;8-6-3-1-5(2-4-6)7(9)10;8-7(9)6-4-2-1-3-5-6/h3-5,7-8H,1H3;1-4H,(H,9,10);1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene?
benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene has a molecular weight of 426.99 g/mol, XLogP of 6.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene is sourced from PubChem (CID 175437974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).