benzylsulfanylmethanethioic S-acid;hydrochloride

C8H9ClOS2 — CID 88841648

IUPACbenzylsulfanylmethanethioic S-acid;hydrochloride
SMILESCl.O=C(S)SCc1ccccc1
InChIInChI=1S/C8H8OS2.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);1H
InChIKeyCJZYDHVCVQJCOB-UHFFFAOYSA-N
MW220.75 g/mol
LogP3.39
Rot. Bonds2

About benzylsulfanylmethanethioic S-acid;hydrochloride

benzylsulfanylmethanethioic S-acid;hydrochloride (PubChem CID 88841648) has the molecular formula C8H9ClOS2 and a molecular weight of 220.75 g/mol. Its IUPAC name is benzylsulfanylmethanethioic S-acid;hydrochloride.

Molecular Properties

Compound Namebenzylsulfanylmethanethioic S-acid;hydrochloride
PubChem CID88841648
Molecular FormulaC8H9ClOS2
Molecular Weight220.75 g/mol
Exact Mass219.98
IUPAC Namebenzylsulfanylmethanethioic S-acid;hydrochloride
SMILESCl.O=C(S)SCc1ccccc1
InChIInChI=1S/C8H8OS2.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);1H
InChIKeyCJZYDHVCVQJCOB-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylsulfanylmethanethioic S-acid;hydrochloride?
The IUPAC name of benzylsulfanylmethanethioic S-acid;hydrochloride (CID 88841648) is benzylsulfanylmethanethioic S-acid;hydrochloride.
What is the SMILES notation for benzylsulfanylmethanethioic S-acid;hydrochloride?
The canonical SMILES for benzylsulfanylmethanethioic S-acid;hydrochloride is Cl.O=C(S)SCc1ccccc1.
What is the InChIKey of benzylsulfanylmethanethioic S-acid;hydrochloride?
The InChIKey is CJZYDHVCVQJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);1H.
What are the key properties of benzylsulfanylmethanethioic S-acid;hydrochloride?
benzylsulfanylmethanethioic S-acid;hydrochloride has a molecular weight of 220.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylmethanethioic S-acid;hydrochloride is sourced from PubChem (CID 88841648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).