2,3,3,4,7-pentamethyloctane-2-thiol

C13H28S — CID 142509004

IUPAC2,3,3,4,7-pentamethyloctane-2-thiol
SMILESCC(C)CCC(C)C(C)(C)C(C)(C)S
InChIInChI=1S/C13H28S/c1-10(2)8-9-11(3)12(4,5)13(6,7)14/h10-11,14H,8-9H2,1-7H3
InChIKeyDPIGGCIGWFOUBD-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.79
Rot. Bonds5

About 2,3,3,4,7-pentamethyloctane-2-thiol

2,3,3,4,7-pentamethyloctane-2-thiol (PubChem CID 142509004) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 2,3,3,4,7-pentamethyloctane-2-thiol.

Molecular Properties

Compound Name2,3,3,4,7-pentamethyloctane-2-thiol
PubChem CID142509004
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name2,3,3,4,7-pentamethyloctane-2-thiol
SMILESCC(C)CCC(C)C(C)(C)C(C)(C)S
InChIInChI=1S/C13H28S/c1-10(2)8-9-11(3)12(4,5)13(6,7)14/h10-11,14H,8-9H2,1-7H3
InChIKeyDPIGGCIGWFOUBD-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tert-dodecanethiol
CID 32793
2,2,3-Trimethyldecane
CID 112483
3,3,4-Trimethyldecane
CID 39499
2,2,3-Trimethylnonane
CID 41461
2,3,3-Trimethyloctane
CID 537321
1,1,2-Trimethylcycloundecane
CID 544748
2,2,3-Trimethyloctane
CID 188432
2,4,4,5,5,7-Hexamethyl-octane
CID 19844446
3,3,4-Trimethyloctane
CID 20329908
3-Ethyl-3,4-dimethyloctane
CID 20329909
4-tert-Butyloctane
CID 22008502
4-Ethyl-3,4-dimethyloctane
CID 53424902

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,7-pentamethyloctane-2-thiol?
The IUPAC name of 2,3,3,4,7-pentamethyloctane-2-thiol (CID 142509004) is 2,3,3,4,7-pentamethyloctane-2-thiol.
What is the SMILES notation for 2,3,3,4,7-pentamethyloctane-2-thiol?
The canonical SMILES for 2,3,3,4,7-pentamethyloctane-2-thiol is CC(C)CCC(C)C(C)(C)C(C)(C)S.
What is the InChIKey of 2,3,3,4,7-pentamethyloctane-2-thiol?
The InChIKey is DPIGGCIGWFOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-10(2)8-9-11(3)12(4,5)13(6,7)14/h10-11,14H,8-9H2,1-7H3.
What are the key properties of 2,3,3,4,7-pentamethyloctane-2-thiol?
2,3,3,4,7-pentamethyloctane-2-thiol has a molecular weight of 216.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,7-pentamethyloctane-2-thiol is sourced from PubChem (CID 142509004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).