1-Tert-butylsulfanyl-3-methylhexan-2-one

Name: 1-Tert-butylsulfanyl-3-methylhexan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₂₂OS — CID 107896295

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

IUPAC1-tert-butylsulfanyl-3-methylhexan-2-one

SMILESCCCC(C)C(=O)CSC(C)(C)C

InChIInChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3

InChIKeyANVRLROKLIYACO-UHFFFAOYSA-N

MW202.36 g/mol

LogP3.52

Rot. Bonds5

About 1-Tert-butylsulfanyl-3-methylhexan-2-one

1-Tert-butylsulfanyl-3-methylhexan-2-one (PubChem CID 107896295) has the molecular formula C₁₁H₂₂OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-methylhexan-2-one.

Molecular Properties

Compound Name	1-Tert-butylsulfanyl-3-methylhexan-2-one
PubChem CID	107896295
Molecular Formula	C₁₁H₂₂OS
Molecular Weight	202.36 g/mol
Exact Mass	202.14
IUPAC Name	1-tert-butylsulfanyl-3-methylhexan-2-one
SMILES	CCCC(C)C(=O)CSC(C)(C)C
InChI	InChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3
InChIKey	ANVRLROKLIYACO-UHFFFAOYSA-N
XLogP	3.52
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.36
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-Tert-butylsulfanyl-3-methylhexan-2-one?

The IUPAC name of 1-Tert-butylsulfanyl-3-methylhexan-2-one (CID 107896295) is 1-tert-butylsulfanyl-3-methylhexan-2-one.

What is the SMILES notation for 1-Tert-butylsulfanyl-3-methylhexan-2-one?

The canonical SMILES for 1-Tert-butylsulfanyl-3-methylhexan-2-one is CCCC(C)C(=O)CSC(C)(C)C.

What is the InChIKey of 1-Tert-butylsulfanyl-3-methylhexan-2-one?

The InChIKey is ANVRLROKLIYACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-6-7-9(2)10(12)8-13-11(3,4)5/h9H,6-8H2,1-5H3.

What are the key properties of 1-Tert-butylsulfanyl-3-methylhexan-2-one?

1-Tert-butylsulfanyl-3-methylhexan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Tert-butylsulfanyl-3-methylhexan-2-one is sourced from PubChem (CID 107896295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 107896295 — identifiers, structure, computed properties (public domain)

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