(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one

C16H26OS — CID 163531190

IUPAC(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one
SMILESCC(C)(C)C[C@@H](Cc1ccsc1)C(=O)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-15(2,3)10-13(14(17)16(4,5)6)9-12-7-8-18-11-12/h7-8,11,13H,9-10H2,1-6H3/t13-/m1/s1
InChIKeyOLIPYTNPRUTCAA-CYBMUJFWSA-N
MW266.45 g/mol
LogP4.96
Rot. Bonds4

About (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one

(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one (PubChem CID 163531190) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one.

Molecular Properties

Compound Name(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one
PubChem CID163531190
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one
SMILESCC(C)(C)C[C@@H](Cc1ccsc1)C(=O)C(C)(C)C
InChIInChI=1S/C16H26OS/c1-15(2,3)10-13(14(17)16(4,5)6)9-12-7-8-18-11-12/h7-8,11,13H,9-10H2,1-6H3/t13-/m1/s1
InChIKeyOLIPYTNPRUTCAA-CYBMUJFWSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
3-(2-bromo-4,4-dimethylpentyl)thiophene
CID 63542905
N-(2-chloro-4,4-dimethylpentyl)-2-thiophen-3-ylacetamide
CID 107156940
4-[(4-hydroxyphenyl)methyl]-2,2-dimethylhexan-3-one
CID 67129612
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
2,2-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)propanoic acid
CID 79623332
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
2-amino-2-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 79805381
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one?
The IUPAC name of (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one (CID 163531190) is (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one.
What is the SMILES notation for (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one?
The canonical SMILES for (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one is CC(C)(C)C[C@@H](Cc1ccsc1)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one?
The InChIKey is OLIPYTNPRUTCAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26OS/c1-15(2,3)10-13(14(17)16(4,5)6)9-12-7-8-18-11-12/h7-8,11,13H,9-10H2,1-6H3/t13-/m1/s1.
What are the key properties of (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one?
(4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one has a molecular weight of 266.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,6,6-tetramethyl-4-(thiophen-3-ylmethyl)heptan-3-one is sourced from PubChem (CID 163531190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).