2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol

C12H18ClNO2S — CID 103923220

IUPAC2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
SMILESCSC(CO)C(C)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNO2S/c1-8(11(7-15)17-2)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3
InChIKeyYIZRZCDUJWIREW-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.25
Rot. Bonds6

About 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol

2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol (PubChem CID 103923220) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
PubChem CID103923220
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
SMILESCSC(CO)C(C)NCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNO2S/c1-8(11(7-15)17-2)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3
InChIKeyYIZRZCDUJWIREW-UHFFFAOYSA-N
XLogP2.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
3-[(2-chloro-6-fluorophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103684950
2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
3-[(4-chloro-2-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 104854245
2-(2-chlorophenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798755
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115908828
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol (CID 103923220) is 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol is CSC(CO)C(C)NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol?
The InChIKey is YIZRZCDUJWIREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-8(11(7-15)17-2)14-6-9-4-3-5-10(13)12(9)16/h3-5,8,11,14-16H,6-7H2,1-2H3.
What are the key properties of 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol?
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol has a molecular weight of 275.80 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 103923220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).