6-amino-3-methoxycyclohex-3-ene-1-thiol

C7H13NOS — CID 88574749

IUPAC6-amino-3-methoxycyclohex-3-ene-1-thiol
SMILESCOC1=CCC(N)C(S)C1
InChIInChI=1S/C7H13NOS/c1-9-5-2-3-6(8)7(10)4-5/h2,6-7,10H,3-4,8H2,1H3
InChIKeyCAIFRQRBDFLHSZ-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.94
Rot. Bonds1

About 6-amino-3-methoxycyclohex-3-ene-1-thiol

6-amino-3-methoxycyclohex-3-ene-1-thiol (PubChem CID 88574749) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 6-amino-3-methoxycyclohex-3-ene-1-thiol.

Molecular Properties

Compound Name6-amino-3-methoxycyclohex-3-ene-1-thiol
PubChem CID88574749
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name6-amino-3-methoxycyclohex-3-ene-1-thiol
SMILESCOC1=CCC(N)C(S)C1
InChIInChI=1S/C7H13NOS/c1-9-5-2-3-6(8)7(10)4-5/h2,6-7,10H,3-4,8H2,1H3
InChIKeyCAIFRQRBDFLHSZ-UHFFFAOYSA-N
XLogP0.94
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methoxycyclohex-3-ene-1-thiol?
The IUPAC name of 6-amino-3-methoxycyclohex-3-ene-1-thiol (CID 88574749) is 6-amino-3-methoxycyclohex-3-ene-1-thiol.
What is the SMILES notation for 6-amino-3-methoxycyclohex-3-ene-1-thiol?
The canonical SMILES for 6-amino-3-methoxycyclohex-3-ene-1-thiol is COC1=CCC(N)C(S)C1.
What is the InChIKey of 6-amino-3-methoxycyclohex-3-ene-1-thiol?
The InChIKey is CAIFRQRBDFLHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-9-5-2-3-6(8)7(10)4-5/h2,6-7,10H,3-4,8H2,1H3.
What are the key properties of 6-amino-3-methoxycyclohex-3-ene-1-thiol?
6-amino-3-methoxycyclohex-3-ene-1-thiol has a molecular weight of 159.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methoxycyclohex-3-ene-1-thiol is sourced from PubChem (CID 88574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).