2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine

C16H25NS — CID 55092390

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NS/c1-6-11-17-12-13(2)18-15-9-7-14(8-10-15)16(3,4)5/h6-10,13,17H,1,11-12H2,2-5H3
InChIKeyKXYBRLSYFUIYCM-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.24
Rot. Bonds6

About 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine

2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine (PubChem CID 55092390) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
PubChem CID55092390
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NS/c1-6-11-17-12-13(2)18-15-9-7-14(8-10-15)16(3,4)5/h6-10,13,17H,1,11-12H2,2-5H3
InChIKeyKXYBRLSYFUIYCM-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
CID 63238811
2-propan-2-ylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62579087
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylpropyl]propan-1-amine
CID 55195921
3-(4-tert-butylphenyl)sulfanyl-N'-hydroxybutanimidamide
CID 54945140
1-(3-bromo-2-methylhex-5-en-3-yl)-4-tert-butylbenzene
CID 57289351
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64649240
3-N-(4-tert-butylphenyl)-1-N-prop-2-enylbenzene-1,3-diamine
CID 167385074
3-methyl-2-phenyl-N-prop-2-enylbutan-1-amine
CID 107875745
3-amino-3-(4-tert-butylphenyl)sulfanyl-2-methylpropan-1-ol
CID 70031872

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine (CID 55092390) is 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine is C=CCNCC(C)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The InChIKey is KXYBRLSYFUIYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-6-11-17-12-13(2)18-15-9-7-14(8-10-15)16(3,4)5/h6-10,13,17H,1,11-12H2,2-5H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 55092390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).