1-(2-methylsulfanylethoxy)butane

C7H16OS — CID 15731150

IUPAC1-(2-methylsulfanylethoxy)butane
SMILESCCCCOCCSC
InChIInChI=1S/C7H16OS/c1-3-4-5-8-6-7-9-2/h3-7H2,1-2H3
InChIKeyHOJHTFKAVCBTOC-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.17
Rot. Bonds6

About 1-(2-methylsulfanylethoxy)butane

1-(2-methylsulfanylethoxy)butane (PubChem CID 15731150) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)butane.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)butane
PubChem CID15731150
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name1-(2-methylsulfanylethoxy)butane
SMILESCCCCOCCSC
InChIInChI=1S/C7H16OS/c1-3-4-5-8-6-7-9-2/h3-7H2,1-2H3
InChIKeyHOJHTFKAVCBTOC-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylethoxy)butane with MolForge

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

Launch Full Analysis

Related Compounds

2-(Ethoxymethyl)thiirane
CID 474248
Thiirane, (butoxymethyl)-
CID 141699
1-(Butylsulfanyl)-2-ethoxyethane
CID 20272639
1-Butoxy-2-butylmercaptoethane
CID 86145645
Butyl ethyl xanthate
CID 14046255
1-Ethoxy-2-methylsulfanylethane
CID 21280230
1-Ethoxy-4-methylsulfanylbutane
CID 54104261
Bis(2-propoxyethyl) sulfide
CID 58332404
Bis(2-butoxyethyl) sulfide
CID 86131233
Butoxy propylene sulfide
CID 100969507
2-Butoxyethyl vinyl sulfide
CID 129807575
1-Butoxy-2-ethylmercaptoethane
CID 129809308

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethoxy)butane?
The IUPAC name of 1-(2-methylsulfanylethoxy)butane (CID 15731150) is 1-(2-methylsulfanylethoxy)butane.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)butane?
The canonical SMILES for 1-(2-methylsulfanylethoxy)butane is CCCCOCCSC.
What is the InChIKey of 1-(2-methylsulfanylethoxy)butane?
The InChIKey is HOJHTFKAVCBTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-4-5-8-6-7-9-2/h3-7H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylethoxy)butane?
1-(2-methylsulfanylethoxy)butane has a molecular weight of 148.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)butane is sourced from PubChem (CID 15731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).