7-methoxyheptane-3-thiol

C8H18OS — CID 87765686

IUPAC7-methoxyheptane-3-thiol
SMILESCCC(S)CCCCOC
InChIInChI=1S/C8H18OS/c1-3-8(10)6-4-5-7-9-2/h8,10H,3-7H2,1-2H3
InChIKeyUDFDIGDDWNSRCS-UHFFFAOYSA-N
MW162.30 g/mol
LogP2.51
Rot. Bonds6

About 7-methoxyheptane-3-thiol

7-methoxyheptane-3-thiol (PubChem CID 87765686) has the molecular formula C8H18OS and a molecular weight of 162.30 g/mol. Its IUPAC name is 7-methoxyheptane-3-thiol.

Molecular Properties

Compound Name7-methoxyheptane-3-thiol
PubChem CID87765686
Molecular FormulaC8H18OS
Molecular Weight162.30 g/mol
Exact Mass162.11
IUPAC Name7-methoxyheptane-3-thiol
SMILESCCC(S)CCCCOC
InChIInChI=1S/C8H18OS/c1-3-8(10)6-4-5-7-9-2/h8,10H,3-7H2,1-2H3
InChIKeyUDFDIGDDWNSRCS-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 52.51
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 7-methoxyheptane-3-thiol?
The IUPAC name of 7-methoxyheptane-3-thiol (CID 87765686) is 7-methoxyheptane-3-thiol.
What is the SMILES notation for 7-methoxyheptane-3-thiol?
The canonical SMILES for 7-methoxyheptane-3-thiol is CCC(S)CCCCOC.
What is the InChIKey of 7-methoxyheptane-3-thiol?
The InChIKey is UDFDIGDDWNSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS/c1-3-8(10)6-4-5-7-9-2/h8,10H,3-7H2,1-2H3.
What are the key properties of 7-methoxyheptane-3-thiol?
7-methoxyheptane-3-thiol has a molecular weight of 162.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyheptane-3-thiol is sourced from PubChem (CID 87765686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).