benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol

C23H31NO3S — CID 159922003

IUPACbenzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol
SMILESCCCCSc1ccccc1C1(O)CCNCC1.O=COCc1ccccc1
InChIInChI=1S/C15H23NOS.C8H8O2/c1-2-3-12-18-14-7-5-4-6-13(14)15(17)8-10-16-11-9-15;9-7-10-6-8-4-2-1-3-5-8/h4-7,16-17H,2-3,8-12H2,1H3;1-5,7H,6H2
InChIKeyNYNCLLHQGAMMBK-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.51
Rot. Bonds8

About benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol

benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol (PubChem CID 159922003) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol.

Molecular Properties

Compound Namebenzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol
PubChem CID159922003
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Namebenzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol
SMILESCCCCSc1ccccc1C1(O)CCNCC1.O=COCc1ccccc1
InChIInChI=1S/C15H23NOS.C8H8O2/c1-2-3-12-18-14-7-5-4-6-13(14)15(17)8-10-16-11-9-15;9-7-10-6-8-4-2-1-3-5-8/h4-7,16-17H,2-3,8-12H2,1H3;1-5,7H,6H2
InChIKeyNYNCLLHQGAMMBK-UHFFFAOYSA-N
XLogP4.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
CID 174724586
benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;piperazine-1-carbothioamide
CID 157433611
benzyl 2-(4-hydroxypiperidin-4-yl)propanoate
CID 135317783
tert-butyl formate;4-[2-(trifluoromethyl)phenyl]piperidin-4-ol
CID 174526882
benzyl 4-hydroxy-4-(2-methylsulfanylphenyl)piperidine-1-carboxylate
CID 18786306
2-(4-hydroxypiperidin-4-yl)benzoic acid
CID 105477286
4-(1-phenylpentan-2-yl)piperidin-4-ol
CID 70117734
1-benzyl-4-[2-(2-methylpropylsulfanyl)phenyl]piperidin-4-ol
CID 22961021
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053

Frequently Asked Questions

What is the IUPAC name of benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol?
The IUPAC name of benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol (CID 159922003) is benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol.
What is the SMILES notation for benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol?
The canonical SMILES for benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol is CCCCSc1ccccc1C1(O)CCNCC1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol?
The InChIKey is NYNCLLHQGAMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS.C8H8O2/c1-2-3-12-18-14-7-5-4-6-13(14)15(17)8-10-16-11-9-15;9-7-10-6-8-4-2-1-3-5-8/h4-7,16-17H,2-3,8-12H2,1H3;1-5,7H,6H2.
What are the key properties of benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol?
benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol has a molecular weight of 401.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol is sourced from PubChem (CID 159922003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).