7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C28H42S4 — CID 176857386

IUPAC7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCSC(SCCCCCC)=C1c2cc(C(C)C)sc2-c2sc(C(C)C)cc21
InChIInChI=1S/C28H42S4/c1-7-9-11-13-15-29-28(30-16-14-12-10-8-2)25-21-17-23(19(3)4)31-26(21)27-22(25)18-24(32-27)20(5)6/h17-20H,7-16H2,1-6H3
InChIKeyFQYUTSGVJBYQII-UHFFFAOYSA-N
MW506.91 g/mol
LogP11.38
Rot. Bonds14

About 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 176857386) has the molecular formula C28H42S4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID176857386
Molecular FormulaC28H42S4
Molecular Weight506.91 g/mol
Exact Mass506.22
IUPAC Name7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCSC(SCCCCCC)=C1c2cc(C(C)C)sc2-c2sc(C(C)C)cc21
InChIInChI=1S/C28H42S4/c1-7-9-11-13-15-29-28(30-16-14-12-10-8-2)25-21-17-23(19(3)4)31-26(21)27-22(25)18-24(32-27)20(5)6/h17-20H,7-16H2,1-6H3
InChIKeyFQYUTSGVJBYQII-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857039
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993
8,8-didodecyl-7-ethyl-4,11-di(propan-2-yl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 166511306
3-[(10-methylacridin-9-ylidene)-octylsulfanylmethyl]sulfanylpropane-1-sulfonic acid
CID 20769447
9,9,18,18-tetraethyl-6,15-di(propan-2-yl)-5,14-dithia-9,18-disilapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 176857478
10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857839
heptyl carbamodithioate
CID 3738854
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
4,10-di(propan-2-yl)-7-propyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176857864
S-dodecyl 4-phenylbutanethioate
CID 135007295
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784

Frequently Asked Questions

What is the IUPAC name of 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 176857386) is 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCSC(SCCCCCC)=C1c2cc(C(C)C)sc2-c2sc(C(C)C)cc21.
What is the InChIKey of 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is FQYUTSGVJBYQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S4/c1-7-9-11-13-15-29-28(30-16-14-12-10-8-2)25-21-17-23(19(3)4)31-26(21)27-22(25)18-24(32-27)20(5)6/h17-20H,7-16H2,1-6H3.
What are the key properties of 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 506.91 g/mol, XLogP of 11.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(hexylsulfanyl)methylidene]-4,10-di(propan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 176857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).