2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol

C12H18ClNOS — CID 115908828

IUPAC2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
SMILESCCC(CSC)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNOS/c1-3-10(8-16-2)14-7-9-5-4-6-11(13)12(9)15/h4-6,10,14-15H,3,7-8H2,1-2H3
InChIKeyYKYRKSUVMXNBBO-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.28
Rot. Bonds6

About 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol

2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol (PubChem CID 115908828) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
PubChem CID115908828
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
SMILESCCC(CSC)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNOS/c1-3-10(8-16-2)14-7-9-5-4-6-11(13)12(9)15/h4-6,10,14-15H,3,7-8H2,1-2H3
InChIKeyYKYRKSUVMXNBBO-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(1-methoxybutan-2-ylamino)methyl]phenol
CID 112554908
2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
2-chloro-6-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103275864
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
(2S)-2-[(2,3-dichlorophenyl)methylamino]butan-1-ol
CID 40726436
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol (CID 115908828) is 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol is CCC(CSC)NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol?
The InChIKey is YKYRKSUVMXNBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-3-10(8-16-2)14-7-9-5-4-6-11(13)12(9)15/h4-6,10,14-15H,3,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol?
2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol has a molecular weight of 259.80 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 115908828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).