2,3,5,6-tetramethyloctane-4-thiol

C12H26S — CID 139387047

IUPAC2,3,5,6-tetramethyloctane-4-thiol
SMILESCCC(C)C(C)C(S)C(C)C(C)C
InChIInChI=1S/C12H26S/c1-7-9(4)11(6)12(13)10(5)8(2)3/h8-13H,7H2,1-6H3
InChIKeyIKIDLJUHVFBXBD-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.26
Rot. Bonds5

About 2,3,5,6-tetramethyloctane-4-thiol

2,3,5,6-tetramethyloctane-4-thiol (PubChem CID 139387047) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 2,3,5,6-tetramethyloctane-4-thiol.

Molecular Properties

Compound Name2,3,5,6-tetramethyloctane-4-thiol
PubChem CID139387047
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name2,3,5,6-tetramethyloctane-4-thiol
SMILESCCC(C)C(C)C(S)C(C)C(C)C
InChIInChI=1S/C12H26S/c1-7-9(4)11(6)12(13)10(5)8(2)3/h8-13H,7H2,1-6H3
InChIKeyIKIDLJUHVFBXBD-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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

(4S)-2,3,4-trimethylhexane
CID 58359072
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
CID 171505915
3,4,5,6,7,8,9,10,11,12,13,14,15-tridecamethylheptadecane
CID 168768999
4-butan-2-yl-2,3,5,6-tetramethylheptane
CID 123598520
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
2,3-dimethylpentane;ethane;methane
CID 143379754
(3R)-2,3-dimethylpentane;ethane;ethene
CID 178131669
cyclobutane;2,3-dimethylpentane
CID 145154125
2,2,3,4,5-pentamethylheptane
CID 53428630
5,6-dimethyl-4-propan-2-ylheptane-3-thiol
CID 142722743
ethane;3,4,5,6,7,8,9,10,11-nonamethyltridecane;sulfane;3,4,5,6-tetramethyloctane;tungsten
CID 162191243
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyloctane-4-thiol?
The IUPAC name of 2,3,5,6-tetramethyloctane-4-thiol (CID 139387047) is 2,3,5,6-tetramethyloctane-4-thiol.
What is the SMILES notation for 2,3,5,6-tetramethyloctane-4-thiol?
The canonical SMILES for 2,3,5,6-tetramethyloctane-4-thiol is CCC(C)C(C)C(S)C(C)C(C)C.
What is the InChIKey of 2,3,5,6-tetramethyloctane-4-thiol?
The InChIKey is IKIDLJUHVFBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-7-9(4)11(6)12(13)10(5)8(2)3/h8-13H,7H2,1-6H3.
What are the key properties of 2,3,5,6-tetramethyloctane-4-thiol?
2,3,5,6-tetramethyloctane-4-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyloctane-4-thiol is sourced from PubChem (CID 139387047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).