benzoylsulfanylmethyl(dimethyl)azanium chloride

C10H14ClNOS — CID 171371334

IUPACbenzoylsulfanylmethyl(dimethyl)azanium chloride
SMILESC[NH+](C)CSC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C10H13NOS.ClH/c1-11(2)8-13-10(12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyXAQPOUVOMGMWKK-UHFFFAOYSA-N
MW231.75 g/mol
LogP-2.33
Rot. Bonds3

About benzoylsulfanylmethyl(dimethyl)azanium chloride

benzoylsulfanylmethyl(dimethyl)azanium chloride (PubChem CID 171371334) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is benzoylsulfanylmethyl(dimethyl)azanium chloride.

Molecular Properties

Compound Namebenzoylsulfanylmethyl(dimethyl)azanium chloride
PubChem CID171371334
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Namebenzoylsulfanylmethyl(dimethyl)azanium chloride
SMILESC[NH+](C)CSC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C10H13NOS.ClH/c1-11(2)8-13-10(12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H
InChIKeyXAQPOUVOMGMWKK-UHFFFAOYSA-N
XLogP-2.33
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-decyl benzenecarbothioate
CID 11616108
3-(benzoylsulfanylmethyl)-2-methyl-4-methylsulfanylbut-2-enoic acid
CID 123572015
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-methylsulfanyl benzenecarbothioate
CID 15469185
diphenylmethanone;ethane
CID 158014879
S-(oxiran-2-ylmethyl) benzenecarbothioate
CID 21321039
S-[(4-fluorophenyl)methyl] benzenecarbothioate
CID 102526434
S-amino benzenecarbothioate
CID 569822
S-ethoxy benzenecarbothioate
CID 24974062

Frequently Asked Questions

What is the IUPAC name of benzoylsulfanylmethyl(dimethyl)azanium chloride?
The IUPAC name of benzoylsulfanylmethyl(dimethyl)azanium chloride (CID 171371334) is benzoylsulfanylmethyl(dimethyl)azanium chloride.
What is the SMILES notation for benzoylsulfanylmethyl(dimethyl)azanium chloride?
The canonical SMILES for benzoylsulfanylmethyl(dimethyl)azanium chloride is C[NH+](C)CSC(=O)c1ccccc1.[Cl-].
What is the InChIKey of benzoylsulfanylmethyl(dimethyl)azanium chloride?
The InChIKey is XAQPOUVOMGMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS.ClH/c1-11(2)8-13-10(12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H.
What are the key properties of benzoylsulfanylmethyl(dimethyl)azanium chloride?
benzoylsulfanylmethyl(dimethyl)azanium chloride has a molecular weight of 231.75 g/mol, XLogP of -2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoylsulfanylmethyl(dimethyl)azanium chloride is sourced from PubChem (CID 171371334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).