4,6,6-trimethyl-4-sulfanylheptan-3-one

C10H20OS — CID 167059543

IUPAC4,6,6-trimethyl-4-sulfanylheptan-3-one
SMILESCCC(=O)C(C)(S)CC(C)(C)C
InChIInChI=1S/C10H20OS/c1-6-8(11)10(5,12)7-9(2,3)4/h12H,6-7H2,1-5H3
InChIKeyIXNCMKGHJJDGJJ-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.09
Rot. Bonds3

About 4,6,6-trimethyl-4-sulfanylheptan-3-one

4,6,6-trimethyl-4-sulfanylheptan-3-one (PubChem CID 167059543) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 4,6,6-trimethyl-4-sulfanylheptan-3-one.

Molecular Properties

Compound Name4,6,6-trimethyl-4-sulfanylheptan-3-one
PubChem CID167059543
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name4,6,6-trimethyl-4-sulfanylheptan-3-one
SMILESCCC(=O)C(C)(S)CC(C)(C)C
InChIInChI=1S/C10H20OS/c1-6-8(11)10(5,12)7-9(2,3)4/h12H,6-7H2,1-5H3
InChIKeyIXNCMKGHJJDGJJ-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide
CID 155400357
2,2-difluoropentan-3-one
CID 23462566
[2,2-dimethyl-3-[(2,4,4-trimethyl-2-sulfanylpentanoyl)amino]propyl]-ethyl-dimethylazanium;ethane
CID 143837795
N,N-diethyl-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 54949020
1,1,1-tribromobutan-2-one
CID 5323804
4,4-dimethylhex-5-en-3-one
CID 10986231
2,2-diethoxypentan-3-one
CID 163406008
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
2,4,4-trimethylpentan-2-yl N-(5-oxoheptyl)carbamate
CID 170945583
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
CID 158863918
dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
CID 88846994

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-4-sulfanylheptan-3-one?
The IUPAC name of 4,6,6-trimethyl-4-sulfanylheptan-3-one (CID 167059543) is 4,6,6-trimethyl-4-sulfanylheptan-3-one.
What is the SMILES notation for 4,6,6-trimethyl-4-sulfanylheptan-3-one?
The canonical SMILES for 4,6,6-trimethyl-4-sulfanylheptan-3-one is CCC(=O)C(C)(S)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-4-sulfanylheptan-3-one?
The InChIKey is IXNCMKGHJJDGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-6-8(11)10(5,12)7-9(2,3)4/h12H,6-7H2,1-5H3.
What are the key properties of 4,6,6-trimethyl-4-sulfanylheptan-3-one?
4,6,6-trimethyl-4-sulfanylheptan-3-one has a molecular weight of 188.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-4-sulfanylheptan-3-one is sourced from PubChem (CID 167059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).