3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine

C14H25NS — CID 91333753

IUPAC3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine
SMILESCCCCSC1=CC(C(C)CCN)=CCC1
InChIInChI=1S/C14H25NS/c1-3-4-10-16-14-7-5-6-13(11-14)12(2)8-9-15/h6,11-12H,3-5,7-10,15H2,1-2H3
InChIKeyYVWBHGFDBCQUNF-UHFFFAOYSA-N
MW239.43 g/mol
LogP4.11
Rot. Bonds7

About 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine

3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine (PubChem CID 91333753) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine
PubChem CID91333753
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine
SMILESCCCCSC1=CC(C(C)CCN)=CCC1
InChIInChI=1S/C14H25NS/c1-3-4-10-16-14-7-5-6-13(11-14)12(2)8-9-15/h6,11-12H,3-5,7-10,15H2,1-2H3
InChIKeyYVWBHGFDBCQUNF-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine with MolForge

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Related Compounds

2-Aminotetrahydrobenzothiophene
CID 68564144
2,3,3a,7a-Tetrahydro-1-benzothiophen-2-amine
CID 53634287
4-Methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
CID 54462445
(3-Ethyl-5-methyl-2,3-dihydrothiophen-2-yl)methanamine
CID 89785613
1-(3-Ethyl-2,6-dimethylhept-5-enyl)sulfanylethanamine
CID 118911042
2-[4-(6-methyl-4H-thiopyran-2-yl)cyclohept-4-en-1-yl]ethanamine
CID 123786326
(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine
CID 129016113
2-(4-Hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
CID 134316613
(6-Ethyl-4-ethylsulfanylcyclohexa-2,4-dien-1-yl)methanamine
CID 134320290
(5E)-8-methyl-4-methylidene-6-methylsulfanylnona-5,7-dien-1-amine
CID 134389733
2-[(4-Methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine
CID 142068147
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705

Frequently Asked Questions

What is the IUPAC name of 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The IUPAC name of 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine (CID 91333753) is 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine.
What is the SMILES notation for 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The canonical SMILES for 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine is CCCCSC1=CC(C(C)CCN)=CCC1.
What is the InChIKey of 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine?
The InChIKey is YVWBHGFDBCQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-3-4-10-16-14-7-5-6-13(11-14)12(2)8-9-15/h6,11-12H,3-5,7-10,15H2,1-2H3.
What are the key properties of 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine?
3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine has a molecular weight of 239.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butylsulfanylcyclohexa-1,5-dien-1-yl)butan-1-amine is sourced from PubChem (CID 91333753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).