3-ethyl-5-methoxy-2-methylpentane-1-thiol

C9H20OS — CID 123747039

IUPAC3-ethyl-5-methoxy-2-methylpentane-1-thiol
SMILESCCC(CCOC)C(C)CS
InChIInChI=1S/C9H20OS/c1-4-9(5-6-10-3)8(2)7-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFBDQBTWTFKQCPG-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.62
Rot. Bonds6

About 3-ethyl-5-methoxy-2-methylpentane-1-thiol

3-ethyl-5-methoxy-2-methylpentane-1-thiol (PubChem CID 123747039) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 3-ethyl-5-methoxy-2-methylpentane-1-thiol.

Molecular Properties

Compound Name3-ethyl-5-methoxy-2-methylpentane-1-thiol
PubChem CID123747039
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name3-ethyl-5-methoxy-2-methylpentane-1-thiol
SMILESCCC(CCOC)C(C)CS
InChIInChI=1S/C9H20OS/c1-4-9(5-6-10-3)8(2)7-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFBDQBTWTFKQCPG-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methoxy-2-methylpentane-1-thiol?
The IUPAC name of 3-ethyl-5-methoxy-2-methylpentane-1-thiol (CID 123747039) is 3-ethyl-5-methoxy-2-methylpentane-1-thiol.
What is the SMILES notation for 3-ethyl-5-methoxy-2-methylpentane-1-thiol?
The canonical SMILES for 3-ethyl-5-methoxy-2-methylpentane-1-thiol is CCC(CCOC)C(C)CS.
What is the InChIKey of 3-ethyl-5-methoxy-2-methylpentane-1-thiol?
The InChIKey is FBDQBTWTFKQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-4-9(5-6-10-3)8(2)7-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-5-methoxy-2-methylpentane-1-thiol?
3-ethyl-5-methoxy-2-methylpentane-1-thiol has a molecular weight of 176.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methoxy-2-methylpentane-1-thiol is sourced from PubChem (CID 123747039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).