2-(3-methoxypropyl)thiane

C9H18OS — CID 23386512

IUPAC2-(3-methoxypropyl)thiane
SMILESCOCCCC1CCCCS1
InChIInChI=1S/C9H18OS/c1-10-7-4-6-9-5-2-3-8-11-9/h9H,2-8H2,1H3
InChIKeyISWLHRPZRSDPTP-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.70
Rot. Bonds4

About 2-(3-methoxypropyl)thiane

2-(3-methoxypropyl)thiane (PubChem CID 23386512) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-(3-methoxypropyl)thiane.

Molecular Properties

Compound Name2-(3-methoxypropyl)thiane
PubChem CID23386512
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-(3-methoxypropyl)thiane
SMILESCOCCCC1CCCCS1
InChIInChI=1S/C9H18OS/c1-10-7-4-6-9-5-2-3-8-11-9/h9H,2-8H2,1H3
InChIKeyISWLHRPZRSDPTP-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypropyl)thiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)thiane?
The IUPAC name of 2-(3-methoxypropyl)thiane (CID 23386512) is 2-(3-methoxypropyl)thiane.
What is the SMILES notation for 2-(3-methoxypropyl)thiane?
The canonical SMILES for 2-(3-methoxypropyl)thiane is COCCCC1CCCCS1.
What is the InChIKey of 2-(3-methoxypropyl)thiane?
The InChIKey is ISWLHRPZRSDPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-10-7-4-6-9-5-2-3-8-11-9/h9H,2-8H2,1H3.
What are the key properties of 2-(3-methoxypropyl)thiane?
2-(3-methoxypropyl)thiane has a molecular weight of 174.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)thiane is sourced from PubChem (CID 23386512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).