N-(2-methylpropoxy)thian-3-amine

C9H19NOS — CID 82711864

IUPACN-(2-methylpropoxy)thian-3-amine
SMILESCC(C)CONC1CCCSC1
InChIInChI=1S/C9H19NOS/c1-8(2)6-11-10-9-4-3-5-12-7-9/h8-10H,3-7H2,1-2H3
InChIKeyMKHRJWXUVYDAQU-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.06
Rot. Bonds4

About N-(2-methylpropoxy)thian-3-amine

N-(2-methylpropoxy)thian-3-amine (PubChem CID 82711864) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is N-(2-methylpropoxy)thian-3-amine.

Molecular Properties

Compound NameN-(2-methylpropoxy)thian-3-amine
PubChem CID82711864
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameN-(2-methylpropoxy)thian-3-amine
SMILESCC(C)CONC1CCCSC1
InChIInChI=1S/C9H19NOS/c1-8(2)6-11-10-9-4-3-5-12-7-9/h8-10H,3-7H2,1-2H3
InChIKeyMKHRJWXUVYDAQU-UHFFFAOYSA-N
XLogP2.06
TPSA21.26 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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropoxy)thian-3-amine?
The IUPAC name of N-(2-methylpropoxy)thian-3-amine (CID 82711864) is N-(2-methylpropoxy)thian-3-amine.
What is the SMILES notation for N-(2-methylpropoxy)thian-3-amine?
The canonical SMILES for N-(2-methylpropoxy)thian-3-amine is CC(C)CONC1CCCSC1.
What is the InChIKey of N-(2-methylpropoxy)thian-3-amine?
The InChIKey is MKHRJWXUVYDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2)6-11-10-9-4-3-5-12-7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of N-(2-methylpropoxy)thian-3-amine?
N-(2-methylpropoxy)thian-3-amine has a molecular weight of 189.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropoxy)thian-3-amine is sourced from PubChem (CID 82711864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).