1-Butylsulfinyladamantane

C14H24OS — CID 85861930

IUPAC1-butylsulfinyladamantane
SMILESCCCCS(=O)C12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C14H24OS/c1-2-3-4-16(15)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyOAOFBTLRPSHZSH-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.20
Rot. Bonds4

About 1-Butylsulfinyladamantane

1-Butylsulfinyladamantane (PubChem CID 85861930) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 1-butylsulfinyladamantane.

Molecular Properties

Compound Name1-Butylsulfinyladamantane
PubChem CID85861930
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name1-butylsulfinyladamantane
SMILESCCCCS(=O)C12CC3CC(C1)CC(C3)C2
InChIInChI=1S/C14H24OS/c1-2-3-4-16(15)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyOAOFBTLRPSHZSH-UHFFFAOYSA-N
XLogP3.20
TPSA36.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity256

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-Butylsulfinyladamantane?
The IUPAC name of 1-Butylsulfinyladamantane (CID 85861930) is 1-butylsulfinyladamantane.
What is the SMILES notation for 1-Butylsulfinyladamantane?
The canonical SMILES for 1-Butylsulfinyladamantane is CCCCS(=O)C12CC3CC(C1)CC(C3)C2.
What is the InChIKey of 1-Butylsulfinyladamantane?
The InChIKey is OAOFBTLRPSHZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-2-3-4-16(15)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-Butylsulfinyladamantane?
1-Butylsulfinyladamantane has a molecular weight of 240.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Butylsulfinyladamantane is sourced from PubChem (CID 85861930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).