6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol

C12H18ClNOS — CID 107704002

IUPAC6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
SMILESNc1ccc(Cl)cc1SCCCCCCO
InChIInChI=1S/C12H18ClNOS/c13-10-5-6-11(14)12(9-10)16-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8,14H2
InChIKeyCLAOCKPHDSDXAI-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.57
Rot. Bonds7

About 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol

6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol (PubChem CID 107704002) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
PubChem CID107704002
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol
SMILESNc1ccc(Cl)cc1SCCCCCCO
InChIInChI=1S/C12H18ClNOS/c13-10-5-6-11(14)12(9-10)16-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8,14H2
InChIKeyCLAOCKPHDSDXAI-UHFFFAOYSA-N
XLogP3.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
5-(2-amino-5-chlorophenyl)sulfanylpentanehydrazide
CID 79527950
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
5-chloro-2-nonylsulfanylaniline
CID 43129563
4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
4-chloro-2-(3-hydroxypropylsulfanyl)benzaldehyde
CID 114863759
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
6-(2-chlorophenyl)sulfanylhexan-1-ol
CID 103736267

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol?
The IUPAC name of 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol (CID 107704002) is 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol.
What is the SMILES notation for 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol?
The canonical SMILES for 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol is Nc1ccc(Cl)cc1SCCCCCCO.
What is the InChIKey of 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol?
The InChIKey is CLAOCKPHDSDXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c13-10-5-6-11(14)12(9-10)16-8-4-2-1-3-7-15/h5-6,9,15H,1-4,7-8,14H2.
What are the key properties of 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol?
6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-chlorophenyl)sulfanylhexan-1-ol is sourced from PubChem (CID 107704002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).