1-(3-methylbutoxymethylsulfanyl)pentane

C11H24OS — CID 123998581

IUPAC1-(3-methylbutoxymethylsulfanyl)pentane
SMILESCCCCCSCOCCC(C)C
InChIInChI=1S/C11H24OS/c1-4-5-6-9-13-10-12-8-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyRDFUBCCZEAGRRD-UHFFFAOYSA-N
MW204.38 g/mol
LogP3.93
Rot. Bonds9

About 1-(3-methylbutoxymethylsulfanyl)pentane

1-(3-methylbutoxymethylsulfanyl)pentane (PubChem CID 123998581) has the molecular formula C11H24OS and a molecular weight of 204.38 g/mol. Its IUPAC name is 1-(3-methylbutoxymethylsulfanyl)pentane.

Molecular Properties

Compound Name1-(3-methylbutoxymethylsulfanyl)pentane
PubChem CID123998581
Molecular FormulaC11H24OS
Molecular Weight204.38 g/mol
Exact Mass204.15
IUPAC Name1-(3-methylbutoxymethylsulfanyl)pentane
SMILESCCCCCSCOCCC(C)C
InChIInChI=1S/C11H24OS/c1-4-5-6-9-13-10-12-8-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyRDFUBCCZEAGRRD-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3-methylbutoxymethylsulfanyl)pentane 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

i-Amyl xanthate
CID 100956838
O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
CID 13441495
4,4-Dimethyl-2-(2-methylpropyl)-1,3-oxathiane
CID 20582804
3-(Ethoxymethylsulfanylmethyl)-2,4-dimethylpentane
CID 58165100
4-Methyl-2-(2-methylpropyl)-1,3-oxathiane
CID 59309455
2-Butan-2-yl-4-methyl-1,3-oxathiane
CID 59309456
1-Methoxy-2,4-dimethyl-3-methylsulfanylpentane
CID 87313981
1-(2-Methoxyethylsulfanyl)-3-methylbutane
CID 88910390
2-Methyl-1-(3-methylsulfanylpropoxy)propane
CID 88970426
1-Methoxy-2,4-dimethyl-5-methylsulfanylpentane
CID 89091081
1-Methoxy-3-methyl-2-methylsulfanylbutane
CID 90861803
4-Methyl-1-(4-propan-2-yloxybutylsulfanyl)pentane
CID 117616976

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxymethylsulfanyl)pentane?
The IUPAC name of 1-(3-methylbutoxymethylsulfanyl)pentane (CID 123998581) is 1-(3-methylbutoxymethylsulfanyl)pentane.
What is the SMILES notation for 1-(3-methylbutoxymethylsulfanyl)pentane?
The canonical SMILES for 1-(3-methylbutoxymethylsulfanyl)pentane is CCCCCSCOCCC(C)C.
What is the InChIKey of 1-(3-methylbutoxymethylsulfanyl)pentane?
The InChIKey is RDFUBCCZEAGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24OS/c1-4-5-6-9-13-10-12-8-7-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3-methylbutoxymethylsulfanyl)pentane?
1-(3-methylbutoxymethylsulfanyl)pentane has a molecular weight of 204.38 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxymethylsulfanyl)pentane is sourced from PubChem (CID 123998581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).