1,3-bis(tert-butylsulfanyl)adamantane

C18H32S2 — CID 139318933

IUPAC1,3-bis(tert-butylsulfanyl)adamantane
SMILESCC(C)(C)SC12CC3CC(C1)CC(SC(C)(C)C)(C3)C2
InChIInChI=1S/C18H32S2/c1-15(2,3)19-17-8-13-7-14(9-17)11-18(10-13,12-17)20-16(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyQGKNCEXUZLEHBT-UHFFFAOYSA-N
MW312.59 g/mol
LogP6.14
Rot. Bonds2

About 1,3-bis(tert-butylsulfanyl)adamantane

1,3-bis(tert-butylsulfanyl)adamantane (PubChem CID 139318933) has the molecular formula C18H32S2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 1,3-bis(tert-butylsulfanyl)adamantane.

Molecular Properties

Compound Name1,3-bis(tert-butylsulfanyl)adamantane
PubChem CID139318933
Molecular FormulaC18H32S2
Molecular Weight312.59 g/mol
Exact Mass312.19
IUPAC Name1,3-bis(tert-butylsulfanyl)adamantane
SMILESCC(C)(C)SC12CC3CC(C1)CC(SC(C)(C)C)(C3)C2
InChIInChI=1S/C18H32S2/c1-15(2,3)19-17-8-13-7-14(9-17)11-18(10-13,12-17)20-16(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyQGKNCEXUZLEHBT-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(tert-butylsulfanyl)adamantane?
The IUPAC name of 1,3-bis(tert-butylsulfanyl)adamantane (CID 139318933) is 1,3-bis(tert-butylsulfanyl)adamantane.
What is the SMILES notation for 1,3-bis(tert-butylsulfanyl)adamantane?
The canonical SMILES for 1,3-bis(tert-butylsulfanyl)adamantane is CC(C)(C)SC12CC3CC(C1)CC(SC(C)(C)C)(C3)C2.
What is the InChIKey of 1,3-bis(tert-butylsulfanyl)adamantane?
The InChIKey is QGKNCEXUZLEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S2/c1-15(2,3)19-17-8-13-7-14(9-17)11-18(10-13,12-17)20-16(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 1,3-bis(tert-butylsulfanyl)adamantane?
1,3-bis(tert-butylsulfanyl)adamantane has a molecular weight of 312.59 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(tert-butylsulfanyl)adamantane is sourced from PubChem (CID 139318933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).