2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane

C16H34S — CID 123486036

IUPAC2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane
SMILESCC(C)SC(CC(C)(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C16H34S/c1-12(2)14(17-13(3)4)10-16(8,9)11-15(5,6)7/h12-14H,10-11H2,1-9H3
InChIKeyLIFGNFRSAIVLDX-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.01
Rot. Bonds6

About 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane

2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane (PubChem CID 123486036) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane.

Molecular Properties

Compound Name2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane
PubChem CID123486036
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane
SMILESCC(C)SC(CC(C)(C)CC(C)(C)C)C(C)C
InChIInChI=1S/C16H34S/c1-12(2)14(17-13(3)4)10-16(8,9)11-15(5,6)7/h12-14H,10-11H2,1-9H3
InChIKeyLIFGNFRSAIVLDX-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-ethylethanamine;2,2,4,4,6-pentamethylheptane
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2,2,4,4,6,6-hexamethylheptane;molecular hydrogen
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2-(2,2,4,4-tetramethylpentyl)propane-1,3-diol
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2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
4-(2,2-dimethylpropyl)-2,2,6,6-tetramethyl-4-(2-methylpropyl)heptane
CID 167346782
2,2,4,4,6,6,7,7,9,9,11,11-dodecamethyldodecane
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(8R)-2,4,4,6,6,10,10,12,12,14,14-undecamethyl-8-propan-2-ylpentadec-1-ene
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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane?
The IUPAC name of 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane (CID 123486036) is 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane.
What is the SMILES notation for 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane?
The canonical SMILES for 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane is CC(C)SC(CC(C)(C)CC(C)(C)C)C(C)C.
What is the InChIKey of 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane?
The InChIKey is LIFGNFRSAIVLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-12(2)14(17-13(3)4)10-16(8,9)11-15(5,6)7/h12-14H,10-11H2,1-9H3.
What are the key properties of 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane?
2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane has a molecular weight of 258.51 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,7-pentamethyl-6-propan-2-ylsulfanyloctane is sourced from PubChem (CID 123486036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).