(2-ethylcyclohexyl)-(thiolan-3-yl)methanone

C13H22OS — CID 105102324

IUPAC(2-ethylcyclohexyl)-(thiolan-3-yl)methanone
SMILESCCC1CCCCC1C(=O)C1CCSC1
InChIInChI=1S/C13H22OS/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-15-9-11/h10-12H,2-9H2,1H3
InChIKeyDDKJFXGPZWOMKS-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.53
Rot. Bonds3

About (2-ethylcyclohexyl)-(thiolan-3-yl)methanone

(2-ethylcyclohexyl)-(thiolan-3-yl)methanone (PubChem CID 105102324) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is (2-ethylcyclohexyl)-(thiolan-3-yl)methanone.

Molecular Properties

Compound Name(2-ethylcyclohexyl)-(thiolan-3-yl)methanone
PubChem CID105102324
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name(2-ethylcyclohexyl)-(thiolan-3-yl)methanone
SMILESCCC1CCCCC1C(=O)C1CCSC1
InChIInChI=1S/C13H22OS/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-15-9-11/h10-12H,2-9H2,1H3
InChIKeyDDKJFXGPZWOMKS-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115385996
(2-ethylcyclohexyl)-(oxan-3-yl)methanone
CID 65331736
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
[2-(aminomethyl)cyclohexyl]-(4-ethylcyclohexyl)methanone
CID 116584644
(2,2-dimethylcyclohexyl)-(2-ethylcyclohexyl)methanone
CID 107186989
(2-ethylcyclohexyl)-(2-methyloxolan-3-yl)methanone
CID 114973777
carbonic acid;1,2-diethylcyclohexane
CID 70579518
1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325604
2-amino-2-cyclopropyl-1-(2-ethylcyclohexyl)propan-1-one
CID 116558390
N-[(2-hydroxycyclohexyl)methyl]thiolane-3-carboxamide
CID 64911749
3-cyclopentyl-1-(2-ethylcyclohexyl)propan-1-one
CID 114973791
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl)-(thiolan-3-yl)methanone?
The IUPAC name of (2-ethylcyclohexyl)-(thiolan-3-yl)methanone (CID 105102324) is (2-ethylcyclohexyl)-(thiolan-3-yl)methanone.
What is the SMILES notation for (2-ethylcyclohexyl)-(thiolan-3-yl)methanone?
The canonical SMILES for (2-ethylcyclohexyl)-(thiolan-3-yl)methanone is CCC1CCCCC1C(=O)C1CCSC1.
What is the InChIKey of (2-ethylcyclohexyl)-(thiolan-3-yl)methanone?
The InChIKey is DDKJFXGPZWOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-10-5-3-4-6-12(10)13(14)11-7-8-15-9-11/h10-12H,2-9H2,1H3.
What are the key properties of (2-ethylcyclohexyl)-(thiolan-3-yl)methanone?
(2-ethylcyclohexyl)-(thiolan-3-yl)methanone has a molecular weight of 226.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl)-(thiolan-3-yl)methanone is sourced from PubChem (CID 105102324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).