2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol

C12H15Cl2NOS — CID 114269839

IUPAC2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol
SMILESCSC1(CNc2cc(Cl)c(O)c(Cl)c2)CCC1
InChIInChI=1S/C12H15Cl2NOS/c1-17-12(3-2-4-12)7-15-8-5-9(13)11(16)10(14)6-8/h5-6,15-16H,2-4,7H2,1H3
InChIKeyDVQLXGQEIZFHJC-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.40
Rot. Bonds4

About 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol

2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol (PubChem CID 114269839) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol
PubChem CID114269839
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol
SMILESCSC1(CNc2cc(Cl)c(O)c(Cl)c2)CCC1
InChIInChI=1S/C12H15Cl2NOS/c1-17-12(3-2-4-12)7-15-8-5-9(13)11(16)10(14)6-8/h5-6,15-16H,2-4,7H2,1H3
InChIKeyDVQLXGQEIZFHJC-UHFFFAOYSA-N
XLogP4.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
CID 114269724
5-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]pyridin-3-amine
CID 107268827
2-amino-5-[(1-methylsulfanylcyclobutyl)methylamino]benzoic acid
CID 114117492
2,6-dichloro-4-(ethylamino)phenol
CID 82550826
6-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]pyridin-3-amine
CID 130506214
1-(2,4-dichlorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115787
3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 107270940
2-chloro-6-methyl-N-[(1-methylsulfanylcyclohexyl)methyl]pyrimidin-4-amine
CID 114117339
6-chloro-4-N-methyl-2-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3,5-triazine-2,4-diamine
CID 114117809
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
3-chloro-2-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]phenol
CID 107267317
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol?
The IUPAC name of 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol (CID 114269839) is 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol?
The canonical SMILES for 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol is CSC1(CNc2cc(Cl)c(O)c(Cl)c2)CCC1.
What is the InChIKey of 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol?
The InChIKey is DVQLXGQEIZFHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c1-17-12(3-2-4-12)7-15-8-5-9(13)11(16)10(14)6-8/h5-6,15-16H,2-4,7H2,1H3.
What are the key properties of 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol?
2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol has a molecular weight of 292.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(1-methylsulfanylcyclobutyl)methylamino]phenol is sourced from PubChem (CID 114269839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).