5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane

C10H20O2S2 — CID 143150505

IUPAC5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane
SMILESCC.CC1OC(=O)CC(SCS)C1C
InChIInChI=1S/C8H14O2S2.C2H6/c1-5-6(2)10-8(9)3-7(5)12-4-11;1-2/h5-7,11H,3-4H2,1-2H3;1-2H3
InChIKeyBAHGGOIREVPIAF-UHFFFAOYSA-N
MW236.40 g/mol
LogP2.97
Rot. Bonds2

About 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane

5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane (PubChem CID 143150505) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane.

Molecular Properties

Compound Name5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane
PubChem CID143150505
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane
SMILESCC.CC1OC(=O)CC(SCS)C1C
InChIInChI=1S/C8H14O2S2.C2H6/c1-5-6(2)10-8(9)3-7(5)12-4-11;1-2/h5-7,11H,3-4H2,1-2H3;1-2H3
InChIKeyBAHGGOIREVPIAF-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Ethyl 3-(4-thianyl)propionate
CID 20143673
(5R,6S)-4-ethylsulfanyl-5-methyl-6-propan-2-yloxan-2-one
CID 59832156
Ethyl 2-(thian-3-yl)acetate
CID 118544529
Ethyl 3-acetylsulfanyl-4-methylthiane-2-carboxylate
CID 139880201
Ethane;4-ethylsulfanyl-5,6-dimethyloxan-2-one
CID 143427722
3-[2-(2-Methyloxan-4-yl)ethylsulfanyl]propyl 4-sulfanylbutanoate
CID 174346646
(4S,5R)-4-(1,3-dithian-2-ylmethyl)-5-ethyloxan-2-one
CID 10611400
(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
CID 10878634
4-(1,3-Dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 14070588
5-(2-Ethylsulfanylethyl)oxan-2-one
CID 142135513
5,6-Dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one
CID 143150506

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane?
The IUPAC name of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane (CID 143150505) is 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane.
What is the SMILES notation for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane?
The canonical SMILES for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane is CC.CC1OC(=O)CC(SCS)C1C.
What is the InChIKey of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane?
The InChIKey is BAHGGOIREVPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2.C2H6/c1-5-6(2)10-8(9)3-7(5)12-4-11;1-2/h5-7,11H,3-4H2,1-2H3;1-2H3.
What are the key properties of 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane?
5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane has a molecular weight of 236.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(sulfanylmethylsulfanyl)oxan-2-one;ethane is sourced from PubChem (CID 143150505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).