2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol

C9H17NOS — CID 89197316

IUPAC2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol
SMILESNCCSC(O)C1CC=CCC1
InChIInChI=1S/C9H17NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7,10H2
InChIKeyDCLOTKHQVKFEMK-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.35
Rot. Bonds4

About 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol

2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol (PubChem CID 89197316) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol.

Molecular Properties

Compound Name2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol
PubChem CID89197316
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol
SMILESNCCSC(O)C1CC=CCC1
InChIInChI=1S/C9H17NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7,10H2
InChIKeyDCLOTKHQVKFEMK-UHFFFAOYSA-N
XLogP1.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol?
The IUPAC name of 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol (CID 89197316) is 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol.
What is the SMILES notation for 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol?
The canonical SMILES for 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol is NCCSC(O)C1CC=CCC1.
What is the InChIKey of 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol?
The InChIKey is DCLOTKHQVKFEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7,10H2.
What are the key properties of 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol?
2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol has a molecular weight of 187.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanyl(cyclohex-3-en-1-yl)methanol is sourced from PubChem (CID 89197316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).