8-methyl-5-(oxan-2-yl)nonane-1-thiol

C15H30OS — CID 57295552

IUPAC8-methyl-5-(oxan-2-yl)nonane-1-thiol
SMILESCC(C)CCC(CCCCS)C1CCCCO1
InChIInChI=1S/C15H30OS/c1-13(2)9-10-14(7-4-6-12-17)15-8-3-5-11-16-15/h13-15,17H,3-12H2,1-2H3
InChIKeyMCOMVNNUXSNZEE-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.71
Rot. Bonds8

About 8-methyl-5-(oxan-2-yl)nonane-1-thiol

8-methyl-5-(oxan-2-yl)nonane-1-thiol (PubChem CID 57295552) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 8-methyl-5-(oxan-2-yl)nonane-1-thiol.

Molecular Properties

Compound Name8-methyl-5-(oxan-2-yl)nonane-1-thiol
PubChem CID57295552
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name8-methyl-5-(oxan-2-yl)nonane-1-thiol
SMILESCC(C)CCC(CCCCS)C1CCCCO1
InChIInChI=1S/C15H30OS/c1-13(2)9-10-14(7-4-6-12-17)15-8-3-5-11-16-15/h13-15,17H,3-12H2,1-2H3
InChIKeyMCOMVNNUXSNZEE-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(oxan-2-yl)nonane-1-thiol?
The IUPAC name of 8-methyl-5-(oxan-2-yl)nonane-1-thiol (CID 57295552) is 8-methyl-5-(oxan-2-yl)nonane-1-thiol.
What is the SMILES notation for 8-methyl-5-(oxan-2-yl)nonane-1-thiol?
The canonical SMILES for 8-methyl-5-(oxan-2-yl)nonane-1-thiol is CC(C)CCC(CCCCS)C1CCCCO1.
What is the InChIKey of 8-methyl-5-(oxan-2-yl)nonane-1-thiol?
The InChIKey is MCOMVNNUXSNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-13(2)9-10-14(7-4-6-12-17)15-8-3-5-11-16-15/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 8-methyl-5-(oxan-2-yl)nonane-1-thiol?
8-methyl-5-(oxan-2-yl)nonane-1-thiol has a molecular weight of 258.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(oxan-2-yl)nonane-1-thiol is sourced from PubChem (CID 57295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).