2,2,5-trimethyl-4-propan-2-ylsulfanylheptane

C13H28S — CID 166814023

IUPAC2,2,5-trimethyl-4-propan-2-ylsulfanylheptane
SMILESCCC(C)C(CC(C)(C)C)SC(C)C
InChIInChI=1S/C13H28S/c1-8-11(4)12(14-10(2)3)9-13(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyOPZNWVKZJVARBB-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.98
Rot. Bonds5

About 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane

2,2,5-trimethyl-4-propan-2-ylsulfanylheptane (PubChem CID 166814023) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane.

Molecular Properties

Compound Name2,2,5-trimethyl-4-propan-2-ylsulfanylheptane
PubChem CID166814023
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name2,2,5-trimethyl-4-propan-2-ylsulfanylheptane
SMILESCCC(C)C(CC(C)(C)C)SC(C)C
InChIInChI=1S/C13H28S/c1-8-11(4)12(14-10(2)3)9-13(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyOPZNWVKZJVARBB-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-4-(4-methylhexan-3-ylsulfanyl)hexane
CID 141282649
2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane
CID 123486036
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
1-ethylsulfanyl-3,5,5-trimethylhexane
CID 19076963
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
CID 142722726
2-(2,2-dimethylpropylsulfanyl)-3-methylpentane
CID 58422316
(2S)-2-propan-2-ylsulfanylbutane
CID 92859736
(2R)-2-propan-2-ylsulfanylbutane
CID 92859735
2,2,5-trimethyloctan-4-amine
CID 107893664
1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane
CID 144561309

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane?
The IUPAC name of 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane (CID 166814023) is 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane.
What is the SMILES notation for 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane?
The canonical SMILES for 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane is CCC(C)C(CC(C)(C)C)SC(C)C.
What is the InChIKey of 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane?
The InChIKey is OPZNWVKZJVARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-8-11(4)12(14-10(2)3)9-13(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane?
2,2,5-trimethyl-4-propan-2-ylsulfanylheptane has a molecular weight of 216.43 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-4-propan-2-ylsulfanylheptane is sourced from PubChem (CID 166814023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).