2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one

C18H24O4S — CID 10065605

IUPAC2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one
SMILESCC1(C)OC[C@@H](C(O)C2C(=O)CCCC2Sc2ccccc2)O1
InChIInChI=1S/C18H24O4S/c1-18(2)21-11-14(22-18)17(20)16-13(19)9-6-10-15(16)23-12-7-4-3-5-8-12/h3-5,7-8,14-17,20H,6,9-11H2,1-2H3/t14-,15?,16?,17?/m0/s1
InChIKeyCVQLKULJWSZKSE-HERJZLIOSA-N
MW336.45 g/mol
LogP3.03
Rot. Bonds4

About 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one

2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one (PubChem CID 10065605) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one
PubChem CID10065605
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one
SMILESCC1(C)OC[C@@H](C(O)C2C(=O)CCCC2Sc2ccccc2)O1
InChIInChI=1S/C18H24O4S/c1-18(2)21-11-14(22-18)17(20)16-13(19)9-6-10-15(16)23-12-7-4-3-5-8-12/h3-5,7-8,14-17,20H,6,9-11H2,1-2H3/t14-,15?,16?,17?/m0/s1
InChIKeyCVQLKULJWSZKSE-HERJZLIOSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one with MolForge

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
CID 102351018
2-Acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid
CID 70437172
Actinium;ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-[hydroxy(phenylsulfanyl)methyl]-4-methyloxolan-2-yl]acetate
CID 145810672
6-[4-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid
CID 152588663
2-(1-Hydroxyethyl)-3-phenylsulfanylcyclohexan-1-one
CID 10444816
2-[[(4R)-2,2-Dimethyl-1,3-dioxolan-4-YL](phenylsulfanyl)methyl]-1,3-cycloheptanedione
CID 11336994
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 11348217
2-(1-Hydroxyoctyl)-3-phenylsulfanylcyclohexan-1-one
CID 11724462

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one?
The IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one (CID 10065605) is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one is CC1(C)OC[C@@H](C(O)C2C(=O)CCCC2Sc2ccccc2)O1.
What is the InChIKey of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one?
The InChIKey is CVQLKULJWSZKSE-HERJZLIOSA-N. The full InChI is InChI=1S/C18H24O4S/c1-18(2)21-11-14(22-18)17(20)16-13(19)9-6-10-15(16)23-12-7-4-3-5-8-12/h3-5,7-8,14-17,20H,6,9-11H2,1-2H3/t14-,15?,16?,17?/m0/s1.
What are the key properties of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one?
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one has a molecular weight of 336.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 10065605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).