4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol

C16H26NOS+ — CID 3104131

IUPAC4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol
SMILESC[N+]1(CCCCSc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C16H25NOS/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16/h7-10H,2-6,11-14H2,1H3/p+1
InChIKeyLWHMSOYMMDTDTK-UHFFFAOYSA-O
MW280.46 g/mol
LogP3.89
Rot. Bonds6

About 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol

4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol (PubChem CID 3104131) has the molecular formula C16H26NOS+ and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol
PubChem CID3104131
Molecular FormulaC16H26NOS+
Molecular Weight280.46 g/mol
Exact Mass280.17
IUPAC Name4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol
SMILESC[N+]1(CCCCSc2ccc(O)cc2)CCCCC1
InChIInChI=1S/C16H25NOS/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16/h7-10H,2-6,11-14H2,1H3/p+1
InChIKeyLWHMSOYMMDTDTK-UHFFFAOYSA-O
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol?
The IUPAC name of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol (CID 3104131) is 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol.
What is the SMILES notation for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol?
The canonical SMILES for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol is C[N+]1(CCCCSc2ccc(O)cc2)CCCCC1.
What is the InChIKey of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol?
The InChIKey is LWHMSOYMMDTDTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NOS/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16/h7-10H,2-6,11-14H2,1H3/p+1.
What are the key properties of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol?
4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol has a molecular weight of 280.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol is sourced from PubChem (CID 3104131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).