2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol

C12H19NOS — CID 2979936

IUPAC2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(SC)cc1
InChIInChI=1S/C12H19NOS/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3
InChIKeyXUGNKMKHMDSCKB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.27
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol

2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol (PubChem CID 2979936) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
PubChem CID2979936
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(SC)cc1
InChIInChI=1S/C12H19NOS/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3
InChIKeyXUGNKMKHMDSCKB-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methylamino]butan-1-ol;hydrochloride
CID 17290154
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
CID 62646048
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride
CID 2988960
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 103854632
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
(2S)-2-[(6-methyl-3-pyridinyl)methylamino]butan-1-ol
CID 104980540
2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 103924370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol (CID 2979936) is 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol is CCC(CO)NCc1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The InChIKey is XUGNKMKHMDSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 2979936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).