2-methylheptane-1-thiol

C8H18S — CID 57142586

IUPAC2-methylheptane-1-thiol
SMILESCCCCCC(C)CS
InChIInChI=1S/C8H18S/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3
InChIKeyREQHQBQJVSKNDY-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.13
Rot. Bonds5

About 2-methylheptane-1-thiol

2-methylheptane-1-thiol (PubChem CID 57142586) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 2-methylheptane-1-thiol.

Molecular Properties

Compound Name2-methylheptane-1-thiol
PubChem CID57142586
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name2-methylheptane-1-thiol
SMILESCCCCCC(C)CS
InChIInChI=1S/C8H18S/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3
InChIKeyREQHQBQJVSKNDY-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methylheptane-1-thiol?
The IUPAC name of 2-methylheptane-1-thiol (CID 57142586) is 2-methylheptane-1-thiol.
What is the SMILES notation for 2-methylheptane-1-thiol?
The canonical SMILES for 2-methylheptane-1-thiol is CCCCCC(C)CS.
What is the InChIKey of 2-methylheptane-1-thiol?
The InChIKey is REQHQBQJVSKNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-methylheptane-1-thiol?
2-methylheptane-1-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptane-1-thiol is sourced from PubChem (CID 57142586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).