2,2,4,4,6-pentamethylheptane-1-thiol

C12H26S — CID 175071288

IUPAC2,2,4,4,6-pentamethylheptane-1-thiol
SMILESCC(C)CC(C)(C)CC(C)(C)CS
InChIInChI=1S/C12H26S/c1-10(2)7-11(3,4)8-12(5,6)9-13/h10,13H,7-9H2,1-6H3
InChIKeyOTOMQOOJMAIIBZ-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.40
Rot. Bonds5

About 2,2,4,4,6-pentamethylheptane-1-thiol

2,2,4,4,6-pentamethylheptane-1-thiol (PubChem CID 175071288) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,2,4,4,6-pentamethylheptane-1-thiol.

Molecular Properties

Compound Name2,2,4,4,6-pentamethylheptane-1-thiol
PubChem CID175071288
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,2,4,4,6-pentamethylheptane-1-thiol
SMILESCC(C)CC(C)(C)CC(C)(C)CS
InChIInChI=1S/C12H26S/c1-10(2)7-11(3,4)8-12(5,6)9-13/h10,13H,7-9H2,1-6H3
InChIKeyOTOMQOOJMAIIBZ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2,4,4,6-pentamethylheptane-1-thiol?
The IUPAC name of 2,2,4,4,6-pentamethylheptane-1-thiol (CID 175071288) is 2,2,4,4,6-pentamethylheptane-1-thiol.
What is the SMILES notation for 2,2,4,4,6-pentamethylheptane-1-thiol?
The canonical SMILES for 2,2,4,4,6-pentamethylheptane-1-thiol is CC(C)CC(C)(C)CC(C)(C)CS.
What is the InChIKey of 2,2,4,4,6-pentamethylheptane-1-thiol?
The InChIKey is OTOMQOOJMAIIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-10(2)7-11(3,4)8-12(5,6)9-13/h10,13H,7-9H2,1-6H3.
What are the key properties of 2,2,4,4,6-pentamethylheptane-1-thiol?
2,2,4,4,6-pentamethylheptane-1-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6-pentamethylheptane-1-thiol is sourced from PubChem (CID 175071288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).