3-(2-methylbutyl)thiomorpholine

C9H18NS- — CID 123288407

IUPAC3-(2-methylbutyl)thiomorpholine
SMILESCC[C-](C)CC1CSCCN1
InChIInChI=1S/C9H18NS/c1-3-8(2)6-9-7-11-5-4-10-9/h9-10H,3-7H2,1-2H3/q-1
InChIKeyPWQPFEKCVQGJBC-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.09
Rot. Bonds3

About 3-(2-methylbutyl)thiomorpholine

3-(2-methylbutyl)thiomorpholine (PubChem CID 123288407) has the molecular formula C9H18NS- and a molecular weight of 172.32 g/mol. Its IUPAC name is 3-(2-methylbutyl)thiomorpholine.

Molecular Properties

Compound Name3-(2-methylbutyl)thiomorpholine
PubChem CID123288407
Molecular FormulaC9H18NS-
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Name3-(2-methylbutyl)thiomorpholine
SMILESCC[C-](C)CC1CSCCN1
InChIInChI=1S/C9H18NS/c1-3-8(2)6-9-7-11-5-4-10-9/h9-10H,3-7H2,1-2H3/q-1
InChIKeyPWQPFEKCVQGJBC-UHFFFAOYSA-N
XLogP2.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)thiomorpholine?
The IUPAC name of 3-(2-methylbutyl)thiomorpholine (CID 123288407) is 3-(2-methylbutyl)thiomorpholine.
What is the SMILES notation for 3-(2-methylbutyl)thiomorpholine?
The canonical SMILES for 3-(2-methylbutyl)thiomorpholine is CC[C-](C)CC1CSCCN1.
What is the InChIKey of 3-(2-methylbutyl)thiomorpholine?
The InChIKey is PWQPFEKCVQGJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NS/c1-3-8(2)6-9-7-11-5-4-10-9/h9-10H,3-7H2,1-2H3/q-1.
What are the key properties of 3-(2-methylbutyl)thiomorpholine?
3-(2-methylbutyl)thiomorpholine has a molecular weight of 172.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)thiomorpholine is sourced from PubChem (CID 123288407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).