[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine

C11H16ClNS — CID 63082490

IUPAC[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCC(C)CSc1cc(Cl)ccc1CN
InChIInChI=1S/C11H16ClNS/c1-8(2)7-14-11-5-10(12)4-3-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyVWFLUKRMGADCCV-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.55
Rot. Bonds4

About [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine

[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine (PubChem CID 63082490) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
PubChem CID63082490
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCC(C)CSc1cc(Cl)ccc1CN
InChIInChI=1S/C11H16ClNS/c1-8(2)7-14-11-5-10(12)4-3-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyVWFLUKRMGADCCV-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530
3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol
CID 114864987
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
1-[5-chloro-2-(2-methylpropylsulfanyl)phenyl]-N-methylmethanamine
CID 114864215
[5-bromo-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 114893794
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 55180213
(5-chloro-2-propan-2-ylsulfanylphenyl)methanamine;hydrochloride
CID 66878534
(2-tert-butylsulfanyl-5-chlorophenyl)methanamine
CID 62493862
(2R)-1-[2-(aminomethyl)-5-chlorophenyl]propan-2-ol
CID 151263607

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The IUPAC name of [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine (CID 63082490) is [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The canonical SMILES for [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine is CC(C)CSc1cc(Cl)ccc1CN.
What is the InChIKey of [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine?
The InChIKey is VWFLUKRMGADCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-8(2)7-14-11-5-10(12)4-3-9(11)6-13/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine?
[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine has a molecular weight of 229.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 63082490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).