2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one

C18H22O3S — CID 11723424

IUPAC2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
SMILESCC1(C)OC[C@@H](C(Sc2ccccc2)C2=CCCCC2=O)O1
InChIInChI=1S/C18H22O3S/c1-18(2)20-12-16(21-18)17(14-10-6-7-11-15(14)19)22-13-8-4-3-5-9-13/h3-5,8-10,16-17H,6-7,11-12H2,1-2H3/t16-,17?/m0/s1
InChIKeyNEIMHSMTFOYQHD-BHWOMJMDSA-N
MW318.44 g/mol
LogP3.98
Rot. Bonds4

About 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one

2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one (PubChem CID 11723424) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
PubChem CID11723424
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
SMILESCC1(C)OC[C@@H](C(Sc2ccccc2)C2=CCCCC2=O)O1
InChIInChI=1S/C18H22O3S/c1-18(2)20-12-16(21-18)17(14-10-6-7-11-15(14)19)22-13-8-4-3-5-9-13/h3-5,8-10,16-17H,6-7,11-12H2,1-2H3/t16-,17?/m0/s1
InChIKeyNEIMHSMTFOYQHD-BHWOMJMDSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
CID 19000628
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
CID 19000672
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 11112862
3-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]propanal
CID 11173158
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
CID 11348217
8-[3-(Phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213612
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630146

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one (CID 11723424) is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one is CC1(C)OC[C@@H](C(Sc2ccccc2)C2=CCCCC2=O)O1.
What is the InChIKey of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one?
The InChIKey is NEIMHSMTFOYQHD-BHWOMJMDSA-N. The full InChI is InChI=1S/C18H22O3S/c1-18(2)20-12-16(21-18)17(14-10-6-7-11-15(14)19)22-13-8-4-3-5-9-13/h3-5,8-10,16-17H,6-7,11-12H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one?
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one has a molecular weight of 318.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11723424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).