2-methyl-4-morpholin-4-ylbutane-1-thiol

C9H19NOS — CID 142489129

IUPAC2-methyl-4-morpholin-4-ylbutane-1-thiol
SMILESCC(CS)CCN1CCOCC1
InChIInChI=1S/C9H19NOS/c1-9(8-12)2-3-10-4-6-11-7-5-10/h9,12H,2-8H2,1H3
InChIKeyNKCUVUUDSWMZGE-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.27
Rot. Bonds4

About 2-methyl-4-morpholin-4-ylbutane-1-thiol

2-methyl-4-morpholin-4-ylbutane-1-thiol (PubChem CID 142489129) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-methyl-4-morpholin-4-ylbutane-1-thiol.

Molecular Properties

Compound Name2-methyl-4-morpholin-4-ylbutane-1-thiol
PubChem CID142489129
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-methyl-4-morpholin-4-ylbutane-1-thiol
SMILESCC(CS)CCN1CCOCC1
InChIInChI=1S/C9H19NOS/c1-9(8-12)2-3-10-4-6-11-7-5-10/h9,12H,2-8H2,1H3
InChIKeyNKCUVUUDSWMZGE-UHFFFAOYSA-N
XLogP1.27
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 2-methyl-4-morpholin-4-ylbutane-1-thiol?
The IUPAC name of 2-methyl-4-morpholin-4-ylbutane-1-thiol (CID 142489129) is 2-methyl-4-morpholin-4-ylbutane-1-thiol.
What is the SMILES notation for 2-methyl-4-morpholin-4-ylbutane-1-thiol?
The canonical SMILES for 2-methyl-4-morpholin-4-ylbutane-1-thiol is CC(CS)CCN1CCOCC1.
What is the InChIKey of 2-methyl-4-morpholin-4-ylbutane-1-thiol?
The InChIKey is NKCUVUUDSWMZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-9(8-12)2-3-10-4-6-11-7-5-10/h9,12H,2-8H2,1H3.
What are the key properties of 2-methyl-4-morpholin-4-ylbutane-1-thiol?
2-methyl-4-morpholin-4-ylbutane-1-thiol has a molecular weight of 189.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-morpholin-4-ylbutane-1-thiol is sourced from PubChem (CID 142489129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).