2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one

C10H18O2S2 — CID 10955513

IUPAC2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
SMILESCSC(SC)C(O)C1CCCCC1=O
InChIInChI=1S/C10H18O2S2/c1-13-10(14-2)9(12)7-5-3-4-6-8(7)11/h7,9-10,12H,3-6H2,1-2H3
InChIKeyFAUDTCLGLVYFGP-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.16
Rot. Bonds4

About 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one

2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one (PubChem CID 10955513) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
PubChem CID10955513
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
SMILESCSC(SC)C(O)C1CCCCC1=O
InChIInChI=1S/C10H18O2S2/c1-13-10(14-2)9(12)7-5-3-4-6-8(7)11/h7,9-10,12H,3-6H2,1-2H3
InChIKeyFAUDTCLGLVYFGP-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
O-ethyl [2-hydroxy-2-(2-oxocyclopentyl)ethyl]sulfanylmethanethioate
CID 134891012
S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134904243
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134979197
S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 134993002
(2S)-2-[(R)-1,3-dithian-2-yl(hydroxy)methyl]octanal
CID 135005942
4-Hydroxy-4-(thian-3-yl)butan-2-one
CID 19930558

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one (CID 10955513) is 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one is CSC(SC)C(O)C1CCCCC1=O.
What is the InChIKey of 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one?
The InChIKey is FAUDTCLGLVYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-13-10(14-2)9(12)7-5-3-4-6-8(7)11/h7,9-10,12H,3-6H2,1-2H3.
What are the key properties of 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one?
2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one has a molecular weight of 234.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 10955513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).