4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile

C14H20N2OS — CID 87875753

IUPAC4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
SMILESN#Cc1ccc(OCCCCC[C@H](N)CS)cc1
InChIInChI=1S/C14H20N2OS/c15-10-12-5-7-14(8-6-12)17-9-3-1-2-4-13(16)11-18/h5-8,13,18H,1-4,9,11,16H2/t13-/m0/s1
InChIKeyGMXPBDPXAAULIW-ZDUSSCGKSA-N
MW264.39 g/mol
LogP2.75
Rot. Bonds8

About 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile

4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile (PubChem CID 87875753) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile.

Molecular Properties

Compound Name4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
PubChem CID87875753
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
SMILESN#Cc1ccc(OCCCCC[C@H](N)CS)cc1
InChIInChI=1S/C14H20N2OS/c15-10-12-5-7-14(8-6-12)17-9-3-1-2-4-13(16)11-18/h5-8,13,18H,1-4,9,11,16H2/t13-/m0/s1
InChIKeyGMXPBDPXAAULIW-ZDUSSCGKSA-N
XLogP2.75
TPSA59.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile?
The IUPAC name of 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile (CID 87875753) is 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile.
What is the SMILES notation for 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile?
The canonical SMILES for 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile is N#Cc1ccc(OCCCCC[C@H](N)CS)cc1.
What is the InChIKey of 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile?
The InChIKey is GMXPBDPXAAULIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-10-12-5-7-14(8-6-12)17-9-3-1-2-4-13(16)11-18/h5-8,13,18H,1-4,9,11,16H2/t13-/m0/s1.
What are the key properties of 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile?
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile has a molecular weight of 264.39 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile is sourced from PubChem (CID 87875753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).