2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane

C23H32S3 — CID 153392919

IUPAC2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCCCCC1(CCCC)c2cc(C)sc2-c2sc(C#CS(C)(C)C)cc21
InChIInChI=1S/C23H32S3/c1-7-9-12-23(13-10-8-2)19-15-17(3)24-21(19)22-20(23)16-18(25-22)11-14-26(4,5)6/h15-16H,7-10,12-13H2,1-6H3
InChIKeyBLRQYSVPZCOADP-UHFFFAOYSA-N
MW404.71 g/mol
LogP7.77
Rot. Bonds6

About 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane

2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane (PubChem CID 153392919) has the molecular formula C23H32S3 and a molecular weight of 404.71 g/mol. Its IUPAC name is 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane
PubChem CID153392919
Molecular FormulaC23H32S3
Molecular Weight404.71 g/mol
Exact Mass404.17
IUPAC Name2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCCCCC1(CCCC)c2cc(C)sc2-c2sc(C#CS(C)(C)C)cc21
InChIInChI=1S/C23H32S3/c1-7-9-12-23(13-10-8-2)19-15-17(3)24-21(19)22-20(23)16-18(25-22)11-14-26(4,5)6/h15-16H,7-10,12-13H2,1-6H3
InChIKeyBLRQYSVPZCOADP-UHFFFAOYSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane with MolForge

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Related Compounds

N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 118423256
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
9,9-dibutyl-2,7-di(propan-2-yl)fluorene
CID 153392949
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
tributyl-[5-(3,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]stannane
CID 158274885
9,9-dibutyl-2,7-difluorofluorene
CID 139983199
N-[4-[3-(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-[4-(N-(2,4-dioctoxyphenyl)-2,4-dimethylanilino)phenyl]phenyl]phenyl]-2,4-dimethyl-N-(4-methyl-2-octoxyphenyl)aniline
CID 130387311
9,9-dibutyl-2,7-ditert-butyl-4,5-dimethylxanthene
CID 142178110
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58224271

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane (CID 153392919) is 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane is CCCCC1(CCCC)c2cc(C)sc2-c2sc(C#CS(C)(C)C)cc21.
What is the InChIKey of 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane?
The InChIKey is BLRQYSVPZCOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32S3/c1-7-9-12-23(13-10-8-2)19-15-17(3)24-21(19)22-20(23)16-18(25-22)11-14-26(4,5)6/h15-16H,7-10,12-13H2,1-6H3.
What are the key properties of 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane?
2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane has a molecular weight of 404.71 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dibutyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 153392919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).