1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone

C14H24OS — CID 107179389

IUPAC1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone
SMILESCC1(C)CCCC1C(=O)CC1CCSCC1
InChIInChI=1S/C14H24OS/c1-14(2)7-3-4-12(14)13(15)10-11-5-8-16-9-6-11/h11-12H,3-10H2,1-2H3
InChIKeyZNIFAGHSKGEGEC-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.92
Rot. Bonds3

About 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone

1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone (PubChem CID 107179389) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone
PubChem CID107179389
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone
SMILESCC1(C)CCCC1C(=O)CC1CCSCC1
InChIInChI=1S/C14H24OS/c1-14(2)7-3-4-12(14)13(15)10-11-5-8-16-9-6-11/h11-12H,3-10H2,1-2H3
InChIKeyZNIFAGHSKGEGEC-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US20230312476, Example 5
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5-Butyl-2,2-dimethylthian-4-one
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CID 353333
(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one
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3-Methyl-3-propyl-6,10-dithiaspiro[4.5]decan-4-one
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Tetrahydro-3-pentyl-4H-thiopyran-4-one
CID 13168659
3,3-Dimethyl-1-(thian-2-yl)butan-2-one
CID 18547419
3-Methyl-1-(thian-2-yl)butan-2-one
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CID 18547595

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone (CID 107179389) is 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone is CC1(C)CCCC1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone?
The InChIKey is ZNIFAGHSKGEGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-14(2)7-3-4-12(14)13(15)10-11-5-8-16-9-6-11/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone?
1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone has a molecular weight of 240.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 107179389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).