4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine

C14H23NS — CID 116925153

IUPAC4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine
SMILESCCSc1ccc(CC(C)(C)CCN)cc1
InChIInChI=1S/C14H23NS/c1-4-16-13-7-5-12(6-8-13)11-14(2,3)9-10-15/h5-8H,4,9-11,15H2,1-3H3
InChIKeyLLIASEFNBWYODU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.72
Rot. Bonds6

About 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine

4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine (PubChem CID 116925153) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine
PubChem CID116925153
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine
SMILESCCSc1ccc(CC(C)(C)CCN)cc1
InChIInChI=1S/C14H23NS/c1-4-16-13-7-5-12(6-8-13)11-14(2,3)9-10-15/h5-8H,4,9-11,15H2,1-3H3
InChIKeyLLIASEFNBWYODU-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151
(4-ethylsulfanylphenyl)methanamine
CID 12842467
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
3,3-dimethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-amine
CID 116925103
1-(4-ethylsulfanylphenyl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950118
2-[(4-ethylsulfanylphenyl)methyl]butan-1-amine
CID 116930905
1-chloro-4-ethylsulfanylbenzene
CID 5324154
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135480
N-(3-amino-2,2-dimethylpropyl)-4-ethylsulfanylbenzamide
CID 115271024
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine (CID 116925153) is 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine is CCSc1ccc(CC(C)(C)CCN)cc1.
What is the InChIKey of 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is LLIASEFNBWYODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-16-13-7-5-12(6-8-13)11-14(2,3)9-10-15/h5-8H,4,9-11,15H2,1-3H3.
What are the key properties of 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine?
4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylphenyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 116925153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).