5-ethyl-2-methylheptane-1-thiol

C10H22S — CID 89234473

IUPAC5-ethyl-2-methylheptane-1-thiol
SMILESCCC(CC)CCC(C)CS
InChIInChI=1S/C10H22S/c1-4-10(5-2)7-6-9(3)8-11/h9-11H,4-8H2,1-3H3
InChIKeyUKPBDLRUQIKEKO-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.77
Rot. Bonds6

About 5-ethyl-2-methylheptane-1-thiol

5-ethyl-2-methylheptane-1-thiol (PubChem CID 89234473) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 5-ethyl-2-methylheptane-1-thiol.

Molecular Properties

Compound Name5-ethyl-2-methylheptane-1-thiol
PubChem CID89234473
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name5-ethyl-2-methylheptane-1-thiol
SMILESCCC(CC)CCC(C)CS
InChIInChI=1S/C10H22S/c1-4-10(5-2)7-6-9(3)8-11/h9-11H,4-8H2,1-3H3
InChIKeyUKPBDLRUQIKEKO-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.77
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

3-ethyl-6,11-dimethyltridecane
CID 123237146
3,6-diethyloctane
CID 526424
3-ethyl-6-methyldecane
CID 57490928
5-ethylheptane-1-thiol
CID 141457634
3-ethyl-8-methyldecane
CID 57490930
3-ethyl-10-methyldodecane
CID 54169175
2-methyldecane-1-thiol
CID 57124133
2-methylicosane-1-thiol
CID 87259428
ethane;2-ethylbutane-1-thiol
CID 143165369
13-ethyl-16-methyltriacontane
CID 123421227
18-ethyl-15-methyltetratriacontane
CID 123619510
6-ethyl-3-methylnonane;methane
CID 142358245

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methylheptane-1-thiol?
The IUPAC name of 5-ethyl-2-methylheptane-1-thiol (CID 89234473) is 5-ethyl-2-methylheptane-1-thiol.
What is the SMILES notation for 5-ethyl-2-methylheptane-1-thiol?
The canonical SMILES for 5-ethyl-2-methylheptane-1-thiol is CCC(CC)CCC(C)CS.
What is the InChIKey of 5-ethyl-2-methylheptane-1-thiol?
The InChIKey is UKPBDLRUQIKEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-4-10(5-2)7-6-9(3)8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-ethyl-2-methylheptane-1-thiol?
5-ethyl-2-methylheptane-1-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methylheptane-1-thiol is sourced from PubChem (CID 89234473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).