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

Name: 3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₈OS — CID 66138815

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
PubChem CID	66138815
Molecular Formula	C₁₆H₂₈OS
Molecular Weight	268.47 g/mol
Exact Mass	268.19
IUPAC Name	3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
SMILES	CC(CCO)SCCC12CC3CC(CC(C3)C1)C2
InChI	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
InChIKey	KRXVYAQGCNQHMT-UHFFFAOYSA-N
XLogP	4.10
TPSA	20.23 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	6
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 66138815 — identifiers, structure, computed properties (public domain)

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