1-(1-adamantylmethylsulfanylmethyl)adamantane

C22H34S — CID 175249669

IUPAC1-(1-adamantylmethylsulfanylmethyl)adamantane
SMILESC1C2CC3CC1CC(CSCC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C22H34S/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2
InChIKeyALSZNUTXQGRTBA-UHFFFAOYSA-N
MW330.58 g/mol
LogP6.15
Rot. Bonds4

About 1-(1-adamantylmethylsulfanylmethyl)adamantane

1-(1-adamantylmethylsulfanylmethyl)adamantane (PubChem CID 175249669) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 1-(1-adamantylmethylsulfanylmethyl)adamantane.

Molecular Properties

Compound Name1-(1-adamantylmethylsulfanylmethyl)adamantane
PubChem CID175249669
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name1-(1-adamantylmethylsulfanylmethyl)adamantane
SMILESC1C2CC3CC1CC(CSCC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C22H34S/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2
InChIKeyALSZNUTXQGRTBA-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethylsulfanylmethyl)adamantane?
The IUPAC name of 1-(1-adamantylmethylsulfanylmethyl)adamantane (CID 175249669) is 1-(1-adamantylmethylsulfanylmethyl)adamantane.
What is the SMILES notation for 1-(1-adamantylmethylsulfanylmethyl)adamantane?
The canonical SMILES for 1-(1-adamantylmethylsulfanylmethyl)adamantane is C1C2CC3CC1CC(CSCC14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-(1-adamantylmethylsulfanylmethyl)adamantane?
The InChIKey is ALSZNUTXQGRTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34S/c1-15-2-17-3-16(1)8-21(7-15,9-17)13-23-14-22-10-18-4-19(11-22)6-20(5-18)12-22/h15-20H,1-14H2.
What are the key properties of 1-(1-adamantylmethylsulfanylmethyl)adamantane?
1-(1-adamantylmethylsulfanylmethyl)adamantane has a molecular weight of 330.58 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethylsulfanylmethyl)adamantane is sourced from PubChem (CID 175249669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).