2-[(4-aminocyclohexyl)methylsulfanyl]ethanol

C9H19NOS — CID 139904083

IUPAC2-[(4-aminocyclohexyl)methylsulfanyl]ethanol
SMILESNC1CCC(CSCCO)CC1
InChIInChI=1S/C9H19NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h8-9,11H,1-7,10H2
InChIKeyFHWLHDZLKBLEIP-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.23
Rot. Bonds4

About 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol

2-[(4-aminocyclohexyl)methylsulfanyl]ethanol (PubChem CID 139904083) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)methylsulfanyl]ethanol
PubChem CID139904083
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-[(4-aminocyclohexyl)methylsulfanyl]ethanol
SMILESNC1CCC(CSCCO)CC1
InChIInChI=1S/C9H19NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h8-9,11H,1-7,10H2
InChIKeyFHWLHDZLKBLEIP-UHFFFAOYSA-N
XLogP1.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.23
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 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol (CID 139904083) is 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol is NC1CCC(CSCCO)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol?
The InChIKey is FHWLHDZLKBLEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h8-9,11H,1-7,10H2.
What are the key properties of 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol?
2-[(4-aminocyclohexyl)methylsulfanyl]ethanol has a molecular weight of 189.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)methylsulfanyl]ethanol is sourced from PubChem (CID 139904083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).