6-amino-3-butylcyclohex-2-ene-1-thiol

C10H19NS — CID 88585505

IUPAC6-amino-3-butylcyclohex-2-ene-1-thiol
SMILESCCCCC1=CC(S)C(N)CC1
InChIInChI=1S/C10H19NS/c1-2-3-4-8-5-6-9(11)10(12)7-8/h7,9-10,12H,2-6,11H2,1H3
InChIKeyAKIFPJIRLGLHFI-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.52
Rot. Bonds3

About 6-amino-3-butylcyclohex-2-ene-1-thiol

6-amino-3-butylcyclohex-2-ene-1-thiol (PubChem CID 88585505) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 6-amino-3-butylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name6-amino-3-butylcyclohex-2-ene-1-thiol
PubChem CID88585505
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name6-amino-3-butylcyclohex-2-ene-1-thiol
SMILESCCCCC1=CC(S)C(N)CC1
InChIInChI=1S/C10H19NS/c1-2-3-4-8-5-6-9(11)10(12)7-8/h7,9-10,12H,2-6,11H2,1H3
InChIKeyAKIFPJIRLGLHFI-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butylcyclohex-2-ene-1-thiol?
The IUPAC name of 6-amino-3-butylcyclohex-2-ene-1-thiol (CID 88585505) is 6-amino-3-butylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 6-amino-3-butylcyclohex-2-ene-1-thiol?
The canonical SMILES for 6-amino-3-butylcyclohex-2-ene-1-thiol is CCCCC1=CC(S)C(N)CC1.
What is the InChIKey of 6-amino-3-butylcyclohex-2-ene-1-thiol?
The InChIKey is AKIFPJIRLGLHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-2-3-4-8-5-6-9(11)10(12)7-8/h7,9-10,12H,2-6,11H2,1H3.
What are the key properties of 6-amino-3-butylcyclohex-2-ene-1-thiol?
6-amino-3-butylcyclohex-2-ene-1-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-butylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 88585505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).