N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride

C14H23ClN2O2S — CID 18458162

IUPACN-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OCCCCC(N)CS)cc1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-11(17)16-13-5-7-14(8-6-13)18-9-3-2-4-12(15)10-19;/h5-8,12,19H,2-4,9-10,15H2,1H3,(H,16,17);1H
InChIKeyGVSXDTGPLQRBJL-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.87
Rot. Bonds8

About N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride

N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride (PubChem CID 18458162) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
PubChem CID18458162
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC NameN-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OCCCCC(N)CS)cc1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-11(17)16-13-5-7-14(8-6-13)18-9-3-2-4-12(15)10-19;/h5-8,12,19H,2-4,9-10,15H2,1H3,(H,16,17);1H
InChIKeyGVSXDTGPLQRBJL-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
CID 67275580
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride (CID 18458162) is N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(OCCCCC(N)CS)cc1.Cl.
What is the InChIKey of N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride?
The InChIKey is GVSXDTGPLQRBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.ClH/c1-11(17)16-13-5-7-14(8-6-13)18-9-3-2-4-12(15)10-19;/h5-8,12,19H,2-4,9-10,15H2,1H3,(H,16,17);1H.
What are the key properties of N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride?
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 18458162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).