2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate

C22H33O3S2- — CID 163685823

IUPAC2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate
SMILESCCCCC(C)(CC)C(O)C(SC1=CCCC=C1)C1=CC=CCC1S(=O)[O-]
InChIInChI=1S/C22H34O3S2/c1-4-6-16-22(3,5-2)21(23)20(26-17-12-8-7-9-13-17)18-14-10-11-15-19(18)27(24)25/h8,10-14,19-21,23H,4-7,9,15-16H2,1-3H3,(H,24,25)/p-1
InChIKeyVMQIMWMIYUBYNN-UHFFFAOYSA-M
MW409.64 g/mol
LogP5.42
Rot. Bonds10

About 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate

2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate (PubChem CID 163685823) has the molecular formula C22H33O3S2- and a molecular weight of 409.64 g/mol. Its IUPAC name is 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate
PubChem CID163685823
Molecular FormulaC22H33O3S2-
Molecular Weight409.64 g/mol
Exact Mass409.19
IUPAC Name2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate
SMILESCCCCC(C)(CC)C(O)C(SC1=CCCC=C1)C1=CC=CCC1S(=O)[O-]
InChIInChI=1S/C22H34O3S2/c1-4-6-16-22(3,5-2)21(23)20(26-17-12-8-7-9-13-17)18-14-10-11-15-19(18)27(24)25/h8,10-14,19-21,23H,4-7,9,15-16H2,1-3H3,(H,24,25)/p-1
InChIKeyVMQIMWMIYUBYNN-UHFFFAOYSA-M
XLogP5.42
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329482
(3Z)-3-[(2E)-2-[1-(5-tert-butylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329659
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329828
(3R)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
CID 57107449
(3S)-1-[(1S)-1-cyclohexyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]sulfonylhexan-3-ol
CID 57315914
3-[2-[1-(5-tert-butylsulfonylpent-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 76012553
(3Z)-3-[(2E)-2-[7a-methyl-1-(5-methylsulfonylpentan-2-yl)-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640929
(3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-(5-methylsulfonylpentan-2-yl)-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640934
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640941
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89641022
(1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 123188486
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 131966530

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate?
The IUPAC name of 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate (CID 163685823) is 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate.
What is the SMILES notation for 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate?
The canonical SMILES for 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate is CCCCC(C)(CC)C(O)C(SC1=CCCC=C1)C1=CC=CCC1S(=O)[O-].
What is the InChIKey of 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate?
The InChIKey is VMQIMWMIYUBYNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34O3S2/c1-4-6-16-22(3,5-2)21(23)20(26-17-12-8-7-9-13-17)18-14-10-11-15-19(18)27(24)25/h8,10-14,19-21,23H,4-7,9,15-16H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate?
2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate has a molecular weight of 409.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 163685823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).