4-methyl-1-propan-2-yloxysulfanylpentane

C9H20OS — CID 91348469

IUPAC4-methyl-1-propan-2-yloxysulfanylpentane
SMILESCC(C)CCCSOC(C)C
InChIInChI=1S/C9H20OS/c1-8(2)6-5-7-11-10-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyLDTNTZYGDASNID-UHFFFAOYSA-N
MW176.32 g/mol
LogP3.50
Rot. Bonds6

About 4-methyl-1-propan-2-yloxysulfanylpentane

4-methyl-1-propan-2-yloxysulfanylpentane (PubChem CID 91348469) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yloxysulfanylpentane.

Molecular Properties

Compound Name4-methyl-1-propan-2-yloxysulfanylpentane
PubChem CID91348469
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name4-methyl-1-propan-2-yloxysulfanylpentane
SMILESCC(C)CCCSOC(C)C
InChIInChI=1S/C9H20OS/c1-8(2)6-5-7-11-10-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyLDTNTZYGDASNID-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-yloxysulfanylpentane?
The IUPAC name of 4-methyl-1-propan-2-yloxysulfanylpentane (CID 91348469) is 4-methyl-1-propan-2-yloxysulfanylpentane.
What is the SMILES notation for 4-methyl-1-propan-2-yloxysulfanylpentane?
The canonical SMILES for 4-methyl-1-propan-2-yloxysulfanylpentane is CC(C)CCCSOC(C)C.
What is the InChIKey of 4-methyl-1-propan-2-yloxysulfanylpentane?
The InChIKey is LDTNTZYGDASNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-8(2)6-5-7-11-10-9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-methyl-1-propan-2-yloxysulfanylpentane?
4-methyl-1-propan-2-yloxysulfanylpentane has a molecular weight of 176.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yloxysulfanylpentane is sourced from PubChem (CID 91348469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).