7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]

C21H27ClO4S — CID 134928768

IUPAC7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H27ClO4S/c1-20(13-27(23)19-4-2-18(22)3-5-19)6-7-24-21(26-25-20)16-9-14-8-15(11-16)12-17(21)10-14/h2-5,14-17H,6-13H2,1H3
InChIKeyHRWSWTCIDIXCPV-UHFFFAOYSA-N
MW410.96 g/mol
LogP4.73
Rot. Bonds3

About 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]

7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane] (PubChem CID 134928768) has the molecular formula C21H27ClO4S and a molecular weight of 410.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane].

Molecular Properties

Compound Name7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
PubChem CID134928768
Molecular FormulaC21H27ClO4S
Molecular Weight410.96 g/mol
Exact Mass410.13
IUPAC Name7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H27ClO4S/c1-20(13-27(23)19-4-2-18(22)3-5-19)6-7-24-21(26-25-20)16-9-14-8-15(11-16)12-17(21)10-14/h2-5,14-17H,6-13H2,1H3
InChIKeyHRWSWTCIDIXCPV-UHFFFAOYSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Adamantylidene)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 44420373
3-(2-Adamantylidene)-7-[(4-chlorophenyl)sulfonylmethyl]-7-methyl-1,2,4-trioxepane
CID 44420346
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
9-[(4-Chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 134928767
7-[(4-Chlorophenyl)sulfonylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052621
9-[(4-Chlorophenyl)sulfanylmethyl]-9-methyl-7,8,10-trioxaspiro[5.6]dodecane
CID 60052625
7-[(4-Chlorophenyl)sulfanylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052627
3'-[(4-Chlorophenyl)sulfanylmethyl]-3'-methylspiro[adamantane-2,7'-dioxepane]
CID 60052629
6-(Benzenesulfinylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 60052633
7-(4-Chlorophenyl)sulfanyl-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052634
6-[(4-Chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210794

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The IUPAC name of 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane] (CID 134928768) is 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane].
What is the SMILES notation for 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The canonical SMILES for 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane] is CC1(CS(=O)c2ccc(Cl)cc2)CCOC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]?
The InChIKey is HRWSWTCIDIXCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO4S/c1-20(13-27(23)19-4-2-18(22)3-5-19)6-7-24-21(26-25-20)16-9-14-8-15(11-16)12-17(21)10-14/h2-5,14-17H,6-13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]?
7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane] has a molecular weight of 410.96 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane] is sourced from PubChem (CID 134928768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).