1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine

C11H25NOS2 — CID 115720979

IUPAC1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine
SMILESCC(CSC(C)(C)C)NCCCS(C)=O
InChIInChI=1S/C11H25NOS2/c1-10(9-14-11(2,3)4)12-7-6-8-15(5)13/h10,12H,6-9H2,1-5H3
InChIKeyIWRTWEPRWPEYPY-UHFFFAOYSA-N
MW251.46 g/mol
LogP2.26
Rot. Bonds7

About 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine

1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine (PubChem CID 115720979) has the molecular formula C11H25NOS2 and a molecular weight of 251.46 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine
PubChem CID115720979
Molecular FormulaC11H25NOS2
Molecular Weight251.46 g/mol
Exact Mass251.14
IUPAC Name1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine
SMILESCC(CSC(C)(C)C)NCCCS(C)=O
InChIInChI=1S/C11H25NOS2/c1-10(9-14-11(2,3)4)12-7-6-8-15(5)13/h10,12H,6-9H2,1-5H3
InChIKeyIWRTWEPRWPEYPY-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfinyl-N-propan-2-ylpropan-1-amine
CID 64655620
N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine
CID 115893719
1-tert-butylsulfanyl-N-(2-methylsulfanylethyl)propan-2-amine
CID 115706189
1-tert-butylsulfanyl-N-(2-ethylsulfonylethyl)propan-2-amine
CID 115716483
tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate
CID 103391026
1-cyclopropyl-N-(3-methylsulfinylpropyl)propan-2-amine
CID 115721005
4-cyclopentyl-N-(3-methylsulfinylpropyl)butan-2-amine
CID 115721085
1-tert-butylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-2-amine
CID 115894013
4-methyl-N-(3-methylsulfinylpropyl)heptan-3-amine
CID 115721009
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
4-(4-methoxyphenyl)-N-(3-methylsulfinylpropyl)butan-2-amine
CID 115720927
N-(1-tert-butylsulfanylpropan-2-yl)-2-cyclopropylpropan-1-amine
CID 115713891

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine (CID 115720979) is 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine is CC(CSC(C)(C)C)NCCCS(C)=O.
What is the InChIKey of 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine?
The InChIKey is IWRTWEPRWPEYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS2/c1-10(9-14-11(2,3)4)12-7-6-8-15(5)13/h10,12H,6-9H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine?
1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine has a molecular weight of 251.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine is sourced from PubChem (CID 115720979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).