3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol

C13H23NOS — CID 90922029

IUPAC3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
SMILESCCCCSC1=CC(C(O)CCN)CC=C1
InChIInChI=1S/C13H23NOS/c1-2-3-9-16-12-6-4-5-11(10-12)13(15)7-8-14/h4,6,10-11,13,15H,2-3,5,7-9,14H2,1H3
InChIKeyZOZSWYVMTSZDOQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.69
Rot. Bonds7

About 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol

3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol (PubChem CID 90922029) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
PubChem CID90922029
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
SMILESCCCCSC1=CC(C(O)CCN)CC=C1
InChIInChI=1S/C13H23NOS/c1-2-3-9-16-12-6-4-5-11(10-12)13(15)7-8-14/h4,6,10-11,13,15H,2-3,5,7-9,14H2,1H3
InChIKeyZOZSWYVMTSZDOQ-UHFFFAOYSA-N
XLogP2.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-[5-(cyclohexylmethylsulfanyl)-3-fluorocyclohexa-2,4-dien-1-yl]propan-1-ol
CID 143954874
(1R,2S)-2-amino-1-(1-cyclopropylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 68380336
2-Aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol
CID 89197316
3-Amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
CID 90772643
1-Amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
CID 90825005
3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
3-Amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91358613
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
1-[[3-(3-Amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
CID 143954779
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
CID 143954876

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The IUPAC name of 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol (CID 90922029) is 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The canonical SMILES for 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol is CCCCSC1=CC(C(O)CCN)CC=C1.
What is the InChIKey of 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol?
The InChIKey is ZOZSWYVMTSZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-2-3-9-16-12-6-4-5-11(10-12)13(15)7-8-14/h4,6,10-11,13,15H,2-3,5,7-9,14H2,1H3.
What are the key properties of 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol?
3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol has a molecular weight of 241.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol is sourced from PubChem (CID 90922029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).