S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine

C19H30Cl2N2OS — CID 156723049

IUPACS-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)SN
InChIInChI=1S/C15H19Cl2NO.C4H11NS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)6-5/h2,9-11,18H,1,3-8H2;5H2,1-3H3
InChIKeyMOMWVLDDMWDNQS-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.49
Rot. Bonds5

About S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine

S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine (PubChem CID 156723049) has the molecular formula C19H30Cl2N2OS and a molecular weight of 405.44 g/mol. Its IUPAC name is S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine.

Molecular Properties

Compound NameS-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine
PubChem CID156723049
Molecular FormulaC19H30Cl2N2OS
Molecular Weight405.44 g/mol
Exact Mass404.15
IUPAC NameS-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)SN
InChIInChI=1S/C15H19Cl2NO.C4H11NS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)6-5/h2,9-11,18H,1,3-8H2;5H2,1-3H3
InChIKeyMOMWVLDDMWDNQS-UHFFFAOYSA-N
XLogP5.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
CID 156723221
S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine
CID 156723155
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl]piperidine
CID 82298661
S-tert-butylthiohydroxylamine;4,5-dichloro-3-fluoro-2-(piperidin-4-ylmethyl)phenol
CID 156723253
4-[(5-chloro-2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 117398047
N-[(4,5-dichloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;hydrochloride
CID 171620349
4-[2-(2,4,5-trichlorophenoxy)ethyl]piperidine
CID 56830089
4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646
4-[[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]methyl]piperidine
CID 117476126
4-[(5-tert-butyl-2-prop-1-en-2-ylphenyl)methyl]piperidine
CID 143233960
4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393123
4-[(4-chloro-2-methoxyphenyl)methyl]piperidine
CID 84800099

Frequently Asked Questions

What is the IUPAC name of S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine?
The IUPAC name of S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine (CID 156723049) is S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine.
What is the SMILES notation for S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine?
The canonical SMILES for S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine is C=CCOc1cc(Cl)c(Cl)cc1CC1CCNCC1.CC(C)(C)SN.
What is the InChIKey of S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine?
The InChIKey is MOMWVLDDMWDNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO.C4H11NS/c1-2-7-19-15-10-14(17)13(16)9-12(15)8-11-3-5-18-6-4-11;1-4(2,3)6-5/h2,9-11,18H,1,3-8H2;5H2,1-3H3.
What are the key properties of S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine?
S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine has a molecular weight of 405.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine is sourced from PubChem (CID 156723049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).