(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine

C13H22N2S — CID 171234486

IUPAC(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CCN
InChIInChI=1S/C13H22N2S/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14/h4-7,11H,8-9,14-15H2,1-3H3/t11-/m0/s1
InChIKeyCYADOJVUPJKSFE-NSHDSACASA-N
MW238.40 g/mol
LogP2.93
Rot. Bonds4

About (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine

(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine (PubChem CID 171234486) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
PubChem CID171234486
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CCN
InChIInChI=1S/C13H22N2S/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14/h4-7,11H,8-9,14-15H2,1-3H3/t11-/m0/s1
InChIKeyCYADOJVUPJKSFE-NSHDSACASA-N
XLogP2.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
CID 171214856
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
CID 171260201
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757
(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171231380
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
1-(2-aminophenyl)propane-1,3-diamine
CID 70282221

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine?
The IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine (CID 171234486) is (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine is CC(C)(C)Sc1ccccc1[C@@H](N)CCN.
What is the InChIKey of (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine?
The InChIKey is CYADOJVUPJKSFE-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2S/c1-13(2,3)16-12-7-5-4-6-10(12)11(15)8-9-14/h4-7,11H,8-9,14-15H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine?
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine has a molecular weight of 238.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine is sourced from PubChem (CID 171234486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).