2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane

C14H30S — CID 126627041

IUPAC2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane
SMILESCC(C)SC(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30S/c1-11(2)15-14(8,9)10-13(6,7)12(3,4)5/h11H,10H2,1-9H3
InChIKeyFJYMSOKMSKVUMT-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.37
Rot. Bonds4

About 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane

2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane (PubChem CID 126627041) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane.

Molecular Properties

Compound Name2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane
PubChem CID126627041
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane
SMILESCC(C)SC(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C14H30S/c1-11(2)15-14(8,9)10-13(6,7)12(3,4)5/h11H,10H2,1-9H3
InChIKeyFJYMSOKMSKVUMT-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane?
The IUPAC name of 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane (CID 126627041) is 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane.
What is the SMILES notation for 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane?
The canonical SMILES for 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane is CC(C)SC(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane?
The InChIKey is FJYMSOKMSKVUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-11(2)15-14(8,9)10-13(6,7)12(3,4)5/h11H,10H2,1-9H3.
What are the key properties of 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane?
2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane has a molecular weight of 230.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5-pentamethyl-5-propan-2-ylsulfanylhexane is sourced from PubChem (CID 126627041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).