(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone

C14H24OS — CID 80622877

IUPAC(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone
SMILESCC1CC(C)CC(C(=O)C2CCCCS2)C1
InChIInChI=1S/C14H24OS/c1-10-7-11(2)9-12(8-10)14(15)13-5-3-4-6-16-13/h10-13H,3-9H2,1-2H3
InChIKeyPLAAQPKYERSJCI-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.91
Rot. Bonds2

About (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone

(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone (PubChem CID 80622877) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone
PubChem CID80622877
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone
SMILESCC1CC(C)CC(C(=O)C2CCCCS2)C1
InChIInChI=1S/C14H24OS/c1-10-7-11(2)9-12(8-10)14(15)13-5-3-4-6-16-13/h10-13H,3-9H2,1-2H3
InChIKeyPLAAQPKYERSJCI-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-methyloxolan-3-yl)-(thian-2-yl)methanone
CID 114825811
oxan-3-yl(thian-2-yl)methanone
CID 80595628
2-bicyclo[2.2.1]heptanyl(thian-2-yl)methanone
CID 80595866
thiane-2-carboxamide
CID 54328325
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
2-amino-1-(thian-2-yl)propan-1-one
CID 115014219
1-(thian-2-yl)prop-2-en-1-one
CID 80622300
2-fluoro-1-(thian-2-yl)butane-1,3-dione
CID 151070272
N-(2-methylpiperidin-4-yl)thiane-2-carboxamide
CID 106995179
N-(3-amino-2,2-dimethylpropyl)-N-methylthiane-2-carboxamide
CID 80594937
3-[propan-2-yl(thiane-2-carbonyl)amino]propanoic acid
CID 80594671
2-ethoxy-1-(thian-2-yl)ethanone
CID 80622426

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone?
The IUPAC name of (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone (CID 80622877) is (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone.
What is the SMILES notation for (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone?
The canonical SMILES for (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone is CC1CC(C)CC(C(=O)C2CCCCS2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone?
The InChIKey is PLAAQPKYERSJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-10-7-11(2)9-12(8-10)14(15)13-5-3-4-6-16-13/h10-13H,3-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone?
(3,5-dimethylcyclohexyl)-(thian-2-yl)methanone has a molecular weight of 240.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl)-(thian-2-yl)methanone is sourced from PubChem (CID 80622877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).