4-ethyl-2-methylheptane-3-thiol

C10H22S — CID 123793265

IUPAC4-ethyl-2-methylheptane-3-thiol
SMILESCCCC(CC)C(S)C(C)C
InChIInChI=1S/C10H22S/c1-5-7-9(6-2)10(11)8(3)4/h8-11H,5-7H2,1-4H3
InChIKeyWUPXEOGGVKOUIT-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.77
Rot. Bonds5

About 4-ethyl-2-methylheptane-3-thiol

4-ethyl-2-methylheptane-3-thiol (PubChem CID 123793265) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 4-ethyl-2-methylheptane-3-thiol.

Molecular Properties

Compound Name4-ethyl-2-methylheptane-3-thiol
PubChem CID123793265
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name4-ethyl-2-methylheptane-3-thiol
SMILESCCCC(CC)C(S)C(C)C
InChIInChI=1S/C10H22S/c1-5-7-9(6-2)10(11)8(3)4/h8-11H,5-7H2,1-4H3
InChIKeyWUPXEOGGVKOUIT-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

(3R)-3-ethyl-2-methylhexane
CID 59954424
3,4-diethylheptane-2-thiol
CID 174326540
(2S,3R)-2-ethyl-4-methyl-3-sulfanylpentan-1-ol
CID 124931968
4,5-diethyloctane
CID 519254
4-ethyl-2-methyl-3-propan-2-ylheptane
CID 57491433
ethane;4-ethyl-2,3-dimethylheptane
CID 142330758
3-ethyl-2-methyl-7-propan-2-yldecane
CID 58999360
tris(3,4-diethylheptane);methane
CID 160558798
3,4-diethylheptane;ethane
CID 144734225
3-ethyl-2-methanidylhexane
CID 90757156
4,5,6,7-tetraethyldecane
CID 101052128
9-ethyl-3,8-dimethyl-4-propyldodecane
CID 142338103

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylheptane-3-thiol?
The IUPAC name of 4-ethyl-2-methylheptane-3-thiol (CID 123793265) is 4-ethyl-2-methylheptane-3-thiol.
What is the SMILES notation for 4-ethyl-2-methylheptane-3-thiol?
The canonical SMILES for 4-ethyl-2-methylheptane-3-thiol is CCCC(CC)C(S)C(C)C.
What is the InChIKey of 4-ethyl-2-methylheptane-3-thiol?
The InChIKey is WUPXEOGGVKOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-7-9(6-2)10(11)8(3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-2-methylheptane-3-thiol?
4-ethyl-2-methylheptane-3-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylheptane-3-thiol is sourced from PubChem (CID 123793265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).