4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol

C13H23NOS — CID 138724411

IUPAC4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESNCCCCCCCSC1=CCC(O)C=C1
InChIInChI=1S/C13H23NOS/c14-10-4-2-1-3-5-11-16-13-8-6-12(15)7-9-13/h6,8-9,12,15H,1-5,7,10-11,14H2
InChIKeyHDYAITHKQUABNY-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.83
Rot. Bonds8

About 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol

4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol (PubChem CID 138724411) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol
PubChem CID138724411
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol
SMILESNCCCCCCCSC1=CCC(O)C=C1
InChIInChI=1S/C13H23NOS/c14-10-4-2-1-3-5-11-16-13-8-6-12(15)7-9-13/h6,8-9,12,15H,1-5,7,10-11,14H2
InChIKeyHDYAITHKQUABNY-UHFFFAOYSA-N
XLogP2.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol (CID 138724411) is 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol is NCCCCCCCSC1=CCC(O)C=C1.
What is the InChIKey of 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is HDYAITHKQUABNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c14-10-4-2-1-3-5-11-16-13-8-6-12(15)7-9-13/h6,8-9,12,15H,1-5,7,10-11,14H2.
What are the key properties of 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol?
4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 241.40 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminoheptylsulfanyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 138724411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).