1-methoxy-4-propan-2-ylsulfanylbutane

C8H18OS — CID 89194815

IUPAC1-methoxy-4-propan-2-ylsulfanylbutane
SMILESCOCCCCSC(C)C
InChIInChI=1S/C8H18OS/c1-8(2)10-7-5-4-6-9-3/h8H,4-7H2,1-3H3
InChIKeyMVPMGSDUKLALQB-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.55
Rot. Bonds6

About 1-methoxy-4-propan-2-ylsulfanylbutane

1-methoxy-4-propan-2-ylsulfanylbutane (PubChem CID 89194815) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is 1-methoxy-4-propan-2-ylsulfanylbutane.

Molecular Properties

Compound Name1-methoxy-4-propan-2-ylsulfanylbutane
PubChem CID89194815
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Name1-methoxy-4-propan-2-ylsulfanylbutane
SMILESCOCCCCSC(C)C
InChIInChI=1S/C8H18OS/c1-8(2)10-7-5-4-6-9-3/h8H,4-7H2,1-3H3
InChIKeyMVPMGSDUKLALQB-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-propan-2-ylsulfanylbutane?
The IUPAC name of 1-methoxy-4-propan-2-ylsulfanylbutane (CID 89194815) is 1-methoxy-4-propan-2-ylsulfanylbutane.
What is the SMILES notation for 1-methoxy-4-propan-2-ylsulfanylbutane?
The canonical SMILES for 1-methoxy-4-propan-2-ylsulfanylbutane is COCCCCSC(C)C.
What is the InChIKey of 1-methoxy-4-propan-2-ylsulfanylbutane?
The InChIKey is MVPMGSDUKLALQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS/c1-8(2)10-7-5-4-6-9-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-4-propan-2-ylsulfanylbutane?
1-methoxy-4-propan-2-ylsulfanylbutane has a molecular weight of 162.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-propan-2-ylsulfanylbutane is sourced from PubChem (CID 89194815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).