1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane

C16H28S — CID 130433908

IUPAC1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane
SMILESCC(C)SC12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H28S/c1-12(2)17-16-9-13(3)6-14(4,10-16)8-15(5,7-13)11-16/h12H,6-11H2,1-5H3
InChIKeyOOMLTNBABYWDFB-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.27
Rot. Bonds2

About 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane

1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane (PubChem CID 130433908) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane.

Molecular Properties

Compound Name1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane
PubChem CID130433908
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane
SMILESCC(C)SC12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H28S/c1-12(2)17-16-9-13(3)6-14(4,10-16)8-15(5,7-13)11-16/h12H,6-11H2,1-5H3
InChIKeyOOMLTNBABYWDFB-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane?
The IUPAC name of 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane (CID 130433908) is 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane.
What is the SMILES notation for 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane?
The canonical SMILES for 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane is CC(C)SC12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane?
The InChIKey is OOMLTNBABYWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-12(2)17-16-9-13(3)6-14(4,10-16)8-15(5,7-13)11-16/h12H,6-11H2,1-5H3.
What are the key properties of 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane?
1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane has a molecular weight of 252.47 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-7-propan-2-ylsulfanyladamantane is sourced from PubChem (CID 130433908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).