3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol

C16H28OS — CID 66138815

IUPAC3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
SMILESCC(CCO)SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28OS/c1-12(2-4-17)18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,2-11H2,1H3
InChIKeyKRXVYAQGCNQHMT-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.10
Rot. Bonds6

About 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol

3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol (PubChem CID 66138815) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
PubChem CID66138815
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
SMILESCC(CCO)SCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28OS/c1-12(2-4-17)18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,2-11H2,1H3
InChIKeyKRXVYAQGCNQHMT-UHFFFAOYSA-N
XLogP4.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol?
The IUPAC name of 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol (CID 66138815) is 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol is CC(CCO)SCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol?
The InChIKey is KRXVYAQGCNQHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-12(2-4-17)18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,2-11H2,1H3.
What are the key properties of 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol?
3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol has a molecular weight of 268.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).