1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol

C14H22ClNO2S — CID 103291640

IUPAC1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-11(2)7-16-8-13(17)10-19(18)9-12-5-3-4-6-14(12)15/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeyVSJCTDLCNUJKTK-UHFFFAOYSA-N
MW303.85 g/mol
LogP2.20
Rot. Bonds8

About 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol

1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol (PubChem CID 103291640) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol
PubChem CID103291640
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC Name1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-11(2)7-16-8-13(17)10-19(18)9-12-5-3-4-6-14(12)15/h3-6,11,13,16-17H,7-10H2,1-2H3
InChIKeyVSJCTDLCNUJKTK-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methoxyethylamino)propan-2-ol
CID 103291641
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
2-[(2-chlorophenyl)methyl]-6-methyl-N-(2-methylpropyl)heptan-1-amine
CID 83148905
N-[3-(2-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 62411724
2-[(2-chlorophenyl)methyl]-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62515635
6-[(2-chlorophenyl)methylsulfinyl]-N-methylhexan-2-amine
CID 103290309
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599468

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol (CID 103291640) is 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CS(=O)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is VSJCTDLCNUJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11(2)7-16-8-13(17)10-19(18)9-12-5-3-4-6-14(12)15/h3-6,11,13,16-17H,7-10H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol?
1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 303.85 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 103291640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).