1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine

C12H18ClNS — CID 114863850

IUPAC1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1SC(C)(C)C
InChIInChI=1S/C12H18ClNS/c1-12(2,3)15-11-6-5-10(13)7-9(11)8-14-4/h5-7,14H,8H2,1-4H3
InChIKeyNOLREJTUISPSDL-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.95
Rot. Bonds3

About 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine

1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine (PubChem CID 114863850) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
PubChem CID114863850
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1SC(C)(C)C
InChIInChI=1S/C12H18ClNS/c1-12(2,3)15-11-6-5-10(13)7-9(11)8-14-4/h5-7,14H,8H2,1-4H3
InChIKeyNOLREJTUISPSDL-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-tert-butylsulfanyl-5-chlorophenyl)methanamine
CID 62493862
1-[5-chloro-2-(2-methylpropylsulfanyl)phenyl]-N-methylmethanamine
CID 114864215
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 82553451
1-[5-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
CID 114864440
1-[5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-methylmethanamine
CID 114864516
1-[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865010
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864925
1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine (CID 114863850) is 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine is CNCc1cc(Cl)ccc1SC(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine?
The InChIKey is NOLREJTUISPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,3)15-11-6-5-10(13)7-9(11)8-14-4/h5-7,14H,8H2,1-4H3.
What are the key properties of 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine?
1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine is sourced from PubChem (CID 114863850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).