1-(1-adamantylsulfanyl)adamantane

C20H30S — CID 10913699

IUPAC1-(1-adamantylsulfanyl)adamantane
SMILESC1C2CC3CC1CC(SC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C20H30S/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeySRVXWBPFIQQEPA-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.66
Rot. Bonds2

About 1-(1-adamantylsulfanyl)adamantane

1-(1-adamantylsulfanyl)adamantane (PubChem CID 10913699) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is 1-(1-adamantylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(1-adamantylsulfanyl)adamantane
PubChem CID10913699
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name1-(1-adamantylsulfanyl)adamantane
SMILESC1C2CC3CC1CC(SC14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C20H30S/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2
InChIKeySRVXWBPFIQQEPA-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfanyl)adamantane?
The IUPAC name of 1-(1-adamantylsulfanyl)adamantane (CID 10913699) is 1-(1-adamantylsulfanyl)adamantane.
What is the SMILES notation for 1-(1-adamantylsulfanyl)adamantane?
The canonical SMILES for 1-(1-adamantylsulfanyl)adamantane is C1C2CC3CC1CC(SC14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-(1-adamantylsulfanyl)adamantane?
The InChIKey is SRVXWBPFIQQEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30S/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2.
What are the key properties of 1-(1-adamantylsulfanyl)adamantane?
1-(1-adamantylsulfanyl)adamantane has a molecular weight of 302.53 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfanyl)adamantane is sourced from PubChem (CID 10913699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).