CID 135042785

C12H19O4S+ — CID 135042785

IUPAC—
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS[CH+][C@@H]2O1
InChIInChI=1S/C12H19O4S/c1-11(2)13-7-5-17-6-8-10(9(7)15-11)16-12(3,4)14-8/h5,7-10H,6H2,1-4H3/q+1/t7-,8+,9+,10+/m0/s1
InChIKeyOTIRJJVVGSCNIQ-SGIHWFKDSA-N
MW259.35 g/mol
LogP1.94
Rot. Bonds

About CID 135042785

CID 135042785 (PubChem CID 135042785) has the molecular formula C12H19O4S+ and a molecular weight of 259.35 g/mol.

Molecular Properties

Compound NameCID 135042785
PubChem CID135042785
Molecular FormulaC12H19O4S+
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name—
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS[CH+][C@@H]2O1
InChIInChI=1S/C12H19O4S/c1-11(2)13-7-5-17-6-8-10(9(7)15-11)16-12(3,4)14-8/h5,7-10H,6H2,1-4H3/q+1/t7-,8+,9+,10+/m0/s1
InChIKeyOTIRJJVVGSCNIQ-SGIHWFKDSA-N
XLogP1.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
(3aR,4R,8aR)-4-(1,3-dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 392652
4-(1,3-Dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
CID 496543
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(4R,5S)-4-[2,2-bis(ethylsulfanyl)ethyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 14915869
(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane
CID 135042837
(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8lambda4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide
CID 135042904
(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11035088
(3aS,4R,8R,8aR)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11218289
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11823918

Frequently Asked Questions

What is the IUPAC name of CID 135042785?
The IUPAC name of CID 135042785 (CID 135042785) is not available.
What is the SMILES notation for CID 135042785?
The canonical SMILES for CID 135042785 is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS[CH+][C@@H]2O1.
What is the InChIKey of CID 135042785?
The InChIKey is OTIRJJVVGSCNIQ-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H19O4S/c1-11(2)13-7-5-17-6-8-10(9(7)15-11)16-12(3,4)14-8/h5,7-10H,6H2,1-4H3/q+1/t7-,8+,9+,10+/m0/s1.
What are the key properties of CID 135042785?
CID 135042785 has a molecular weight of 259.35 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135042785 is sourced from PubChem (CID 135042785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).