S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate

C18H22NOS+ — CID 132598060

IUPACS-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate
SMILESO=C(SCCCCCC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NOS/c20-18(17-11-5-3-6-12-17)21-16-10-2-1-7-13-19-14-8-4-9-15-19/h3-6,8-9,11-12,14-15H,1-2,7,10,13,16H2/q+1
InChIKeyUUDCWZZVBJGANQ-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.11
Rot. Bonds8

About S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate

S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate (PubChem CID 132598060) has the molecular formula C18H22NOS+ and a molecular weight of 300.45 g/mol. Its IUPAC name is S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate
PubChem CID132598060
Molecular FormulaC18H22NOS+
Molecular Weight300.45 g/mol
Exact Mass300.14
IUPAC NameS-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate
SMILESO=C(SCCCCCC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NOS/c20-18(17-11-5-3-6-12-17)21-16-10-2-1-7-13-19-14-8-4-9-15-19/h3-6,8-9,11-12,14-15H,1-2,7,10,13,16H2/q+1
InChIKeyUUDCWZZVBJGANQ-UHFFFAOYSA-N
XLogP4.11
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-decyl benzenecarbothioate
CID 11616108
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
1-[6-(6-pyridin-1-ium-1-ylhexyldisulfanyl)hexyl]pyridin-1-ium
CID 177413781
1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512061
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
7-pyridin-1-ium-1-ylheptanoate
CID 172697188
8-pyridin-1-ium-1-yloctanoate
CID 10489175
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182

Frequently Asked Questions

What is the IUPAC name of S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate?
The IUPAC name of S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate (CID 132598060) is S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate.
What is the SMILES notation for S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate?
The canonical SMILES for S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate is O=C(SCCCCCC[n+]1ccccc1)c1ccccc1.
What is the InChIKey of S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate?
The InChIKey is UUDCWZZVBJGANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NOS/c20-18(17-11-5-3-6-12-17)21-16-10-2-1-7-13-19-14-8-4-9-15-19/h3-6,8-9,11-12,14-15H,1-2,7,10,13,16H2/q+1.
What are the key properties of S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate?
S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate has a molecular weight of 300.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate is sourced from PubChem (CID 132598060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).