1-ethylsulfanyladamantane

C12H20S — CID 89010401

IUPAC1-ethylsulfanyladamantane
SMILESCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeySSHUDAZJRBDSSQ-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.71
Rot. Bonds2

About 1-ethylsulfanyladamantane

1-ethylsulfanyladamantane (PubChem CID 89010401) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 1-ethylsulfanyladamantane.

Molecular Properties

Compound Name1-ethylsulfanyladamantane
PubChem CID89010401
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name1-ethylsulfanyladamantane
SMILESCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
InChIKeySSHUDAZJRBDSSQ-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyladamantane?
The IUPAC name of 1-ethylsulfanyladamantane (CID 89010401) is 1-ethylsulfanyladamantane.
What is the SMILES notation for 1-ethylsulfanyladamantane?
The canonical SMILES for 1-ethylsulfanyladamantane is CCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-ethylsulfanyladamantane?
The InChIKey is SSHUDAZJRBDSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-2-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-ethylsulfanyladamantane?
1-ethylsulfanyladamantane has a molecular weight of 196.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyladamantane is sourced from PubChem (CID 89010401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).